RMG Output

Species (1184)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
25.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.10 27.42 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 H(25) H(25) [H] 1.01
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
 O2(26) O2(26) [O][O] 32.00
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.57 38.49 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 O(27) O(27) [O] 16.00
28.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.86 43.96 6.95 6.95 7.24 7.72
Thermo library: primaryThermoLibrary
 OH(28) OH(28) [OH] 17.01
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 37.01 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ar(29) Ar(29) [Ar] 39.88
30.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 30.15 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 He(30) He(30) [He] 4.00
31.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.85 54.68 8.38 9.36 11.30 12.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 HO2(31) HO2(31) [O]O 33.01
32.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.58 55.93 9.91 11.66 14.67 16.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 H2O2(32) H2O2(32) OO 34.01
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.44 1.61 3.37 4.75 5.61 5.80
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00C) from
Pt111
 CX(33) CX(33) C~[Pt] 12.01
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.64 2.39 5.11 7.53 9.73 10.61
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111
 CHX(34) CHX(34) C#[Pt] 13.02
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.96 4.74 6.82 10.01 13.57 15.32
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
 CH2X(36) CH2X(36) C=[Pt] 14.03
37.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.02 52.21 8.27 9.18 11.36 12.46
Thermo library: thermo_DFT_CCSDTF12_BAC
 HCO(37) HCO(37) [CH]=O 29.02
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.68 63.72 10.62 13.06 20.96 23.48
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) + radical(OCOJ)
 CH2O2(38) CH2O2(38) [O]C[O] 46.03
39.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.36 61.15 11.42 13.84 17.19 18.48
Thermo library: thermo_DFT_CCSDTF12_BAC
 CHO2(39) CHO2(39) [O]C=O 45.02
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.80 60.25 11.24 13.94 16.88 17.95
Thermo library: thermo_DFT_CCSDTF12_BAC
 HOCO(40) HOCO(40) O=[C]O 45.02
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
Thermo library: primaryThermoLibrary
 CH2(S)(41) CH2(S)(41) [CH2] 14.03
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.15 46.48 9.32 10.82 14.03 16.19
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3(42) CH3(42) [CH3] 15.03
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.86 54.47 9.91 13.18 19.00 21.89
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3O(43) CH3O(43) C[O] 31.03
44.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.84 58.18 11.47 14.24 18.67 20.93
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH2OH(44) CH2OH(44) [CH2]O 31.03
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.57 73.43 17.83 24.58 33.44 37.07
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3)
 C2H4O2(45) C2H4O2(45) [CH2]OC[O] 60.05
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.97 76.85 20.66 25.96 32.08 35.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CsJOCH3)
 C2H4O2(46) C2H4O2(46) [CH2]O[CH]O 60.05
47.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.26 70.12 17.12 22.82 30.65 33.22
Thermo library: DFT_QCI_thermo
 C2H3O2(47) C2H3O2(47) [CH2]OC=O 59.04
48.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.62 70.50 15.21 20.16 28.37 31.69
Thermo library: DFT_QCI_thermo
 CH3OCO(48) CH3OCO(48) CO[C]=O 59.04
50.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.56 64.47 13.23 18.08 24.00 26.87
Thermo library: DFT_QCI_thermo
 HOCH2O(50) HOCH2O(50) [O]CO 47.03
51.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.03 29.54 12.97 18.28 25.32 28.79
Gas phase thermo for [CH2]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3O2X(51) CH3O2X(51) OOC[Pt] 47.03
52.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.18 34.21 16.09 20.00 26.26 28.76
Gas phase thermo for O[CH]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CH3O2X(52) CH3O2X(52) OC(O)[Pt] 47.03
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.67 14.11 10.17 14.03 18.73 20.81
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
 CH2OX(57) CH2OX(57) OC=[Pt] 30.03
59.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.71 29.02 17.97 24.99 34.04 37.09
Gas phase thermo for CH2OCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(59) SX(59) O=COC[Pt] 59.04
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.76 37.77 14.80 21.51 31.44 35.46
Gas phase thermo for CH3OCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(60) SX(60) COC(=O)[Pt] 59.04
61.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.48 25.94 17.06 22.81 30.41 33.82
Gas phase thermo for [CH]OC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 C2H4OX(61) C2H4OX(61) COC=[Pt] 44.05
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.03 66.94 16.50 18.62 23.18 24.97
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCJO)
 CH3O2(67) CH3O2(67) O[CH]O 47.03
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.81 73.60 20.95 27.45 35.59 39.91
Thermo library: DFT_QCI_thermo
 C2H5O2(68) C2H5O2(68) CO[CH]O 61.06
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.16 74.16 17.39 24.59 35.59 40.71
Thermo library: DFT_QCI_thermo
 C2H5O2(69) C2H5O2(69) COC[O] 61.06
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.92 64.55 14.42 19.36 26.03 28.14
Thermo library: DFT_QCI_thermo
 C2H2O2(70) C2H2O2(70) O=CC=O 58.04
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.33 77.23 16.66 21.77 28.88 31.07
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH)
 C2H2O3(71) C2H2O3(71) O=COC=O 74.04
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.42 72.94 18.11 23.89 31.89 34.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 C2H2O3(72) C2H2O3(72) O=CC(=O)O 74.04
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(73) C2H2O3(73) [C-]=[O+]OC=O 74.04
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(74) C2H2O3(74) O=CO[C-]=[OH+] 74.04
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.04 68.75 17.61 25.51 33.91 37.24
Thermo library: DFT_QCI_thermo
 C2H4O2(75) C2H4O2(75) O=CCO 60.05
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.27 82.88 21.49 30.67 43.70 48.26
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH)
 C3H4O3(76) C3H4O3(76) O=CCOC=O 88.06
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.62 82.11 22.22 30.56 43.45 48.29
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 C3H4O3(77) C3H4O3(77) COC(=O)C=O 88.06
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.59 62.99 12.95 17.90 26.57 30.83
Thermo library: DFT_QCI_thermo
 CH3CHO(78) CH3CHO(78) CC=O 44.05
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.75 82.24 20.55 24.21 28.04 27.69
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
+ radical(C=OC=OOJ) + radical(C=OC=OOJ)
 C2O4(79) C2O4(79) [O]C(=O)C([O])=O 88.02
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.26 83.35 19.75 23.60 26.48 27.19
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) + radical(OC=OOJ) +
radical((O)CJOC)
 C2O4(80) C2O4(80) [O]C(=O)O[C]=O 88.02
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.42 75.46 20.72 29.77 35.34 36.45
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
+ radical((O)CJOC)
 C2O4(81) C2O4(81) O=[C]OO[C]=O 88.02
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.03 65.46 15.74 27.06 35.97 37.46
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + ring(Cyclobutane)
 C2O4(82) C2O4(82) O=C1OOC1=O 88.02
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.93 78.00 16.73 21.91 30.72 34.34
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ)
 C2H2O3(83) C2H2O3(83) [O]CC([O])=O 74.04
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.77 75.17 18.46 24.55 30.93 33.04
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(CsJOC(O))
 C2H2O3(84) C2H2O3(84) [CH2]OC([O])=O 74.04
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.42 73.96 17.92 24.55 32.63 35.28
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC)
 C2H2O3(85) C2H2O3(85) [O]CO[C]=O 74.04
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.87 73.65 20.04 27.78 35.27 37.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) + radical((O)CJOC)
 C2H2O3(86) C2H2O3(86) [CH2]OO[C]=O 74.04
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.21 65.39 14.38 24.86 35.37 38.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + ring(Cyclobutane)
 C2H2O3(87) C2H2O3(87) O=C1COO1 74.04
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.68 89.72 20.23 25.71 35.02 38.36
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CCOJ)
 C2H2O4(88) C2H2O4(88) [O]C(=O)C([O])O 90.03
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.22 84.19 22.80 29.30 35.49 37.76
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(OCJO)
 C2H2O4(89) C2H2O4(89) [O]C(=O)O[CH]O 90.03
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.00 88.95 20.28 24.15 34.87 37.51
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) + radical(OCOJ) +
radical((O)CJOC)
 C2H2O4(90) C2H2O4(90) [O]C(O)O[C]=O 90.03
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.22 84.11 25.70 33.65 40.00 41.56
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO) +
radical((O)CJOC)
 C2H2O4(91) C2H2O4(91) O=[C]OO[CH]O 90.03
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.96 75.73 17.78 28.75 39.65 42.93
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + ring(Cyclobutane)
 C2H2O4(92) C2H2O4(92) O=C1OOC1O 90.03
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.68 77.51 19.62 31.37 41.81 44.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C2H2O4(93) C2H2O4(93) O=COOC=O 90.03
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.45 84.33 21.27 28.20 34.77 36.33
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH)
 C2H2O4(94) C2H2O4(94) O=COC(=O)O 90.03
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.66 74.80 20.07 30.00 38.88 42.91
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH)
 C2H4O3(95) C2H4O3(95) O=COCO 76.05
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.76 77.84 20.39 27.90 37.99 42.20
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
 C2H4O3(96) C2H4O3(96) O=C(O)CO 76.05
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.23 84.04 24.39 37.41 50.66 55.32
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C3H4O4(97) C3H4O4(97) O=COCOC=O 104.06
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.32 88.46 24.72 35.31 49.86 54.59
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-
OdOsH)
 C3H4O4(98) C3H4O4(98) O=COCC(=O)O 104.06
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.01 97.19 24.67 33.42 47.49 52.78
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ) + radical(CCOJ)
 C3H4O4(99) C3H4O4(99) COC([O])C([O])=O 104.06
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.56 91.66 27.67 36.88 47.90 52.32
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(OC=OOJ) + radical(OCJO)
 S(100) S(100) CO[CH]OC([O])=O 104.06
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.34 96.42 25.20 31.63 47.37 52.03
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC)
 S(101) S(101) COC([O])O[C]=O 104.06
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.55 91.58 30.55 41.23 52.42 56.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
+ radical(OCJO) + radical((O)CJOC)
 S(102) S(102) CO[CH]OO[C]=O 104.06
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.30 83.21 22.71 36.21 52.22 57.43
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-
OdCsOs) + ring(Cyclobutane)
 S(103) S(103) COC1OOC1=O 104.06
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.04 31.49 14.47 19.72 24.61 26.32
Gas phase thermo for [O]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 CHO3X(104) CHO3X(104) O=C(O)O[Pt] 61.02
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.08 33.49 17.48 21.76 25.32 27.13
Gas phase thermo for O=[C]OO from Thermo library: DFT_QCI_thermo +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 CHO3X(105) CHO3X(105) O=C([Pt])OO 61.02
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.79 41.50 18.45 23.69 29.60 30.86
Gas phase thermo for [O]C(=O)C=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(C=OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(106) SX(106) O=CC(=O)O[Pt] 73.03
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.35 44.85 16.79 22.32 28.72 30.77
Gas phase thermo for O=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(107) SX(107) O=COC(=O)[Pt] 73.03
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-161.26 50.49 20.35 26.52 32.47 34.08
Gas phase thermo for [O]C(=O)OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(108) SX(108) O=COC(=O)O[Pt] 89.03
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.70 43.75 19.77 31.92 41.68 44.26
Gas phase thermo for O=[C]OOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(109) SX(109) O=COOC(=O)[Pt] 89.03
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-161.12 47.28 22.36 28.89 35.63 36.78
Gas phase thermo for [O]C(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(110) SX(110) O=C(O)C(=O)O[Pt] 89.03
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-155.47 50.57 21.42 28.76 34.61 36.06
Gas phase thermo for O=[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(111) SX(111) O=C(O)OC(=O)[Pt] 89.03
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.23 40.66 18.65 26.31 36.28 40.32
Gas phase thermo for COC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(112) SX(112) COC(=O)O[Pt] 75.04
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.51 41.74 19.94 29.96 41.04 45.07
Gas phase thermo for COO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(113) SX(113) COOC(=O)[Pt] 75.04
114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-179.60 46.69 23.78 34.76 42.49 45.93
Gas phase thermo for [O]C(=O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(114) SX(114) O=C(O[Pt])OCO 91.04
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.87 47.77 25.08 38.41 47.27 50.68
Gas phase thermo for O=[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(115) SX(115) O=C([Pt])OOCO 91.04
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.26 68.23 15.56 22.40 32.90 37.41
Thermo library: DFT_QCI_thermo
 S(116) S(116) CC(=O)O 60.05
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.14 78.34 17.07 21.09 31.72 36.46
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) + radical(CCOJ)
 S(117) S(117) [O]CC[O] 60.05
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.33 70.60 18.83 25.17 33.58 37.56
Thermo library: DFT_QCI_thermo + radical(CsJOOC) + radical(CsJOOC)
 S(118) S(118) [CH2]OO[CH2] 60.05
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.37 61.56 16.10 22.22 33.04 37.97
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(119) S(119) C1COO1 60.05
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.14 89.98 20.85 25.76 36.35 40.63
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ)
 S(120) S(120) [O]CC([O])O 76.05
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.18 81.48 23.27 30.56 38.52 41.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + radical(OCOJ) +
radical(OCJO)
 S(121) S(121) [O]CO[CH]O 76.05
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.01 88.42 20.19 24.17 35.71 39.30
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3)
 S(122) S(122) [CH2]OC([O])O 76.05
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.07 82.30 24.91 31.86 39.62 42.93
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CsJOOC)
 S(123) S(123) [CH2]OO[CH]O 76.05
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.66 71.82 19.86 26.91 37.64 42.18
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(124) S(124) OC1COO1 76.05
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.49 75.50 19.79 29.40 41.18 45.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH)
 S(125) S(125) COOC=O 76.05
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.48 97.45 25.76 33.25 48.85 55.15
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
radical(CCOJ) + radical(CCOJ)
 S(126) S(126) COC([O])C[O] 90.08
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.52 88.96 28.13 38.14 50.92 56.29
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(OCJO)
 S(127) S(127) CO[CH]OC[O] 90.08
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.34 95.89 25.10 31.65 48.21 53.82
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3)
 S(128) S(128) [CH2]OC([O])OC 90.08
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.74 89.78 29.83 39.36 52.11 57.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOOC)
 S(129) S(129) [CH2]OO[CH]OC 90.08
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 79.29 24.67 34.48 50.09 56.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
ring(12dioxetane)
 S(130) S(130) COC1COO1 90.08
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.21 29.48 17.88 24.40 32.66 36.17
Gas phase thermo for OCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(131) SX(131) O=CCO[Pt] 59.04
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.42 41.10 18.50 27.53 38.50 42.22
Gas phase thermo for [O]COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(132) SX(132) O=COCO[Pt] 75.04
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.40 41.95 19.10 29.94 41.61 45.51
Gas phase thermo for [CH2]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(133) SX(133) O=COOC[Pt] 75.04
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.63 37.86 20.94 27.90 37.48 41.57
Gas phase thermo for [O]CC(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(134) SX(134) O=C(O)CO[Pt] 75.04
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.27 34.02 21.37 30.56 39.31 42.04
Gas phase thermo for [CH2]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C)
from Pt111
 SX(135) SX(135) O=C(O)OC[Pt] 75.04
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.03 40.27 18.51 26.77 38.23 43.60
Gas phase thermo for CH3OCH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(136) SX(136) COCO[Pt] 61.06
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.05 38.68 18.72 27.36 39.32 44.94
Gas phase thermo for [CH2]OOC from Thermo library: DFT_QCI_thermo +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(137) SX(137) COOC[Pt] 61.06
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.56 43.99 24.24 36.04 45.47 49.92
Gas phase thermo for [O]COCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(138) SX(138) OCOCO[Pt] 77.06
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.58 45.96 24.40 36.42 47.18 51.93
Gas phase thermo for [CH2]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(139) SX(139) OCOOC[Pt] 77.06
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.43 98.86 24.63 30.43 40.98 44.79
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
radical(CCOJ) + radical(CCOJ)
 S(140) S(140) [O]C(O)C([O])O 92.05
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.76 96.47 25.62 30.17 40.75 43.97
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO)
 S(141) S(141) [O]C(O)O[CH]O 92.05
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.02 92.75 30.50 37.84 44.17 46.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO) + radical(OCJO)
 S(142) S(142) O[CH]OO[CH]O 92.05
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 79.32 23.60 31.64 42.19 46.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
ring(12dioxetane)
 S(143) S(143) OC1OOC1O 92.05
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.86 81.52 24.92 37.86 47.38 50.96
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH)
 S(144) S(144) O=COOCO 92.05
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.25 88.41 22.15 29.72 41.22 45.08
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH)
 S(145) S(145) O=COC(O)O 92.05
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.77 107.72 29.54 37.92 53.48 59.31
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(146) S(146) COC([O])C([O])O 106.08
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(147) S(147) CO[CH]OC([O])O 106.08
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(148) S(148) COC([O])O[CH]O 106.08
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.35 100.23 35.41 45.32 56.67 61.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(149) S(149) CO[CH]OO[CH]O 106.08
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.28 88.18 28.51 39.21 54.58 60.92
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + ring(12dioxetane)
 S(150) S(150) COC1OOC1O 106.08
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.19 89.00 29.85 45.32 59.93 65.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(151) S(151) COCOOC=O 106.08
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.58 97.26 26.97 37.31 53.64 59.62
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(152) S(152) COC(O)OC=O 106.08
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.44 44.09 16.55 19.69 29.02 32.01
Gas phase thermo for [O]C(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(153) SX(153) OC(O)O[Pt] 63.03
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.95 43.65 19.54 24.04 31.74 34.66
Gas phase thermo for O[CH]OO from Thermo library: DFT_QCI_thermo +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(154) SX(154) OOC(O)[Pt] 63.03
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.25 50.71 20.13 26.58 35.01 38.63
Gas phase thermo for [O]C(O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(155) SX(155) O=CC(O)O[Pt] 75.04
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.30 45.68 19.82 28.08 37.62 41.39
Gas phase thermo for O=CO[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(156) SX(156) O=COC(O)[Pt] 75.04
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.00 56.08 20.47 27.53 40.44 44.66
Gas phase thermo for [O]C(O)OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(157) SX(157) O=COC(O)O[Pt] 91.04
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.50 52.40 24.67 35.94 46.12 49.45
Gas phase thermo for O=COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(158) SX(158) O=COOC(O)[Pt] 91.04
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-180.30 56.30 23.34 31.25 41.12 44.98
Gas phase thermo for [O]C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(159) SX(159) O=C(O)C(O)O[Pt] 91.04
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.42 51.40 24.45 34.51 43.53 46.67
Gas phase thermo for O=C(O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C) from Pt111
 SX(160) SX(160) O=C(O)OC(O)[Pt] 91.04
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.77 52.94 21.46 27.18 41.52 46.54
Gas phase thermo for COC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(161) SX(161) COC(O)O[Pt] 77.06
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.31 50.39 24.86 33.94 45.60 50.22
Gas phase thermo for COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(162) SX(162) COOC(O)[Pt] 77.06
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-176.14 58.97 26.56 35.74 47.73 52.17
Gas phase thermo for [O]C(O)OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(163) SX(163) OCOC(O)O[Pt] 93.06
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.67 56.42 29.97 42.43 51.70 55.87
Gas phase thermo for O[CH]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C) from Pt111
 SX(164) SX(164) OCOOC(O)[Pt] 93.06
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.10 113.81 33.38 45.81 65.94 73.53
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(165) S(165) COC([O])C([O])OC 120.10
166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.43 111.42 33.97 45.77 65.52 72.61
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(166) S(166) CO[CH]OC([O])OC 120.10
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.69 107.70 40.33 52.80 69.17 75.90
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(167) S(167) CO[CH]OO[CH]OC 120.10
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.61 94.28 33.53 46.61 67.09 75.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(12dioxetane)
 S(168) S(168) COC1OOC1OC 120.10
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.96 40.87 20.53 28.84 38.63 43.70
Gas phase thermo for CH3OCHOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(169) SX(169) COC(O)[Pt] 61.06
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.29 48.95 24.97 33.92 45.42 50.09
Gas phase thermo for CO[CH]OO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(170) SX(170) COC([Pt])OO 77.06
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.58 58.18 24.98 34.17 47.41 53.19
Gas phase thermo for COC([O])C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(171) SX(171) COC(C=O)O[Pt] 89.07
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.64 53.15 24.76 35.53 50.27 55.87
Gas phase thermo for CO[CH]OC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(172) SX(172) COC([Pt])OC=O 89.07
173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.34 63.56 25.28 35.10 52.88 59.21
Gas phase thermo for COC([O])OC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(173) SX(173) COC(O[Pt])OC=O 105.07
174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.83 59.88 29.60 43.40 58.70 63.94
Gas phase thermo for CO[CH]OOC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(174) SX(174) COC([Pt])OOC=O 105.07
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-174.63 63.77 28.19 38.83 53.52 59.54
Gas phase thermo for COC([O])C(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(175) SX(175) COC(O[Pt])C(=O)O 105.07
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.76 58.88 29.38 41.96 56.13 61.16
Gas phase thermo for CO[CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(176) SX(176) COC([Pt])OC(=O)O 105.07
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.11 59.04 26.38 34.66 54.02 61.06
Gas phase thermo for COC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(177) SX(177) COC(OC)O[Pt] 91.09
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.64 57.86 29.69 41.52 58.02 64.75
Gas phase thermo for CO[CH]OOC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(178) SX(178) COOC([Pt])OC 91.09
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-170.47 66.44 31.51 43.23 60.20 66.75
Gas phase thermo for COC([O])OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(179) SX(179) COC(O[Pt])OCO 107.09
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.01 63.89 34.89 49.89 64.24 70.37
Gas phase thermo for CO[CH]OOCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(180) SX(180) COC([Pt])OOCO 107.09
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.93 10.05 10.11 12.73 15.20 16.13
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C) from
Pt111
 CHOX(181) CHOX(181) OC#[Pt] 29.02
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.97 18.90 14.99 21.06 23.65 24.37
Gas phase thermo for O[C]O from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(182) SX(182) OC(O)=[Pt] 46.03
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.54 63.33 16.35 21.99 27.79 30.20
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(183) CH4O2(183) OCO 48.04
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 56.41 18.31 23.92 29.67 32.23
Gas phase thermo for methanediol from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(184) SX(184) OCO.[Pt] 48.04
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.24 8.61 8.94 10.66 11.63 11.71
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00O) from
Pt111
 O2X2(185) O2X2(185) [Pt]OO[Pt] 32.00
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.60 28.54 8.26 9.42 10.80 11.35
Gas phase thermo for O2(S) from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*vdW) Binding
energy corrected by LSR () from Pt111
 O2X(186) O2X(186) O=O.[Pt] 32.00
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.43 18.43 12.37 14.17 15.80 16.31
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50O) from
Pt111
 HO2X(187) HO2X(187) OO[Pt] 33.01
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.80 29.84 18.41 22.85 26.71 27.84
Gas phase thermo for formylperoxy from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 CHO3X(188) CHO3X(188) O=COO[Pt] 61.02
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.29 28.14 16.46 20.88 27.16 30.36
Gas phase thermo for CH3OO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*OR) Binding energy corrected by LSR (0.50O) from Pt111
 SX(189) SX(189) COO[Pt] 47.03
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.09 36.11 21.79 27.20 32.96 35.60
Gas phase thermo for HOCH2OO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(190) SX(190) OCOO[Pt] 63.03
191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.52 28.18 11.66 14.21 17.36 18.81
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
 H2O2X(191) H2O2X(191) OO.[Pt] 34.01
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.44 11.52 9.78 11.65 15.00 15.64
Gas phase thermo for [C-]=[O+]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C) from Pt111
 CHO2X(192) CHO2X(192) OOC#[Pt] 45.02
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.88 20.73 12.04 16.85 20.91 22.82
Gas phase thermo for [CH]OO from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(193) SX(193) OOC=[Pt] 46.03
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.07 67.24 17.25 21.33 25.28 27.50
Thermo library: DFT_QCI_thermo
 CH2O3(194) CH2O3(194) O=COO 62.02
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.62 34.10 17.81 23.09 27.26 29.62
Gas phase thermo for OCHOOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(195) SX(195) O=COO.[Pt] 62.02
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.22 63.94 15.40 21.39 26.91 28.57
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs)
 CH2O3(196) CH2O3(196) O=C(O)O 62.02
197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.74 28.34 18.43 25.11 29.12 30.28
Gas phase thermo for O[C]OO from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(197) SX(197) OOC(O)=[Pt] 62.02
198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.77 30.80 15.95 23.16 28.89 30.70
Gas phase thermo for O=C(O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(198) SX(198) O=C(O)O.[Pt] 62.02
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.69 62.98 13.42 17.67 24.88 28.69
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(199) CH4O2(199) COO 48.04
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.09 56.06 15.34 19.73 26.93 30.68
Gas phase thermo for CH3OOH from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(200) SX(200) COO.[Pt] 48.04
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.31 72.77 19.83 25.90 33.16 36.12
Thermo library: DFT_QCI_thermo
 CH4O3(201) CH4O3(201) OCOO 64.04
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.71 65.85 21.74 28.01 35.12 38.15
Gas phase thermo for HOOCH2OH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(202) SX(202) OCOO.[Pt] 64.04
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.31 90.63 13.61 15.70 18.45 19.50
Thermo library: primaryThermoLibrary
 C2O2(203) C2O2(203) O=C=C=O 56.02
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.93 19.72 15.82 19.31 22.60 23.73
Gas phase thermo for OCCO from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(204) SX(204) O=C([Pt])C(=O)[Pt] 56.02
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.37 70.15 14.85 17.71 20.90 22.13
Gas phase thermo for OCCO(S) from Thermo library: primaryThermoLibrary.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(R*vdW) Binding energy corrected by LSR () from Pt111
 C2O2X(205) C2O2X(205) O=C=C=O.[Pt] 56.02
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
57.27 -14.93 14.06 15.49 17.96 18.30
Gas phase thermo for [C-]=[O+]C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(207) SX(207) O=COC#[Pt] 57.03
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.06 41.17 15.94 21.65 29.73 31.33
Gas phase thermo for [C-]=[O+]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(208) SX(208) O=COOC#[Pt] 73.03
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.53 37.15 18.82 24.85 31.19 32.91
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(209) SX(209) O=C(O)C(=O)[Pt] 73.03
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.79 15.02 18.54 20.54 24.54 25.82
Gas phase thermo for [C-]=[O+]C(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(210) SX(210) O=C(O)OC#[Pt] 73.03
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.19 26.85 13.46 18.70 26.21 29.89
Gas phase thermo for acetyl from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(211) SX(211) CC(=O)[Pt] 43.04
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.69 39.72 15.77 20.87 29.49 33.01
Gas phase thermo for [C-]=[O+]OC from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(212) SX(212) COOC#[Pt] 59.04
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.68 41.04 20.23 30.55 38.76 42.62
Gas phase thermo for O=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(214) SX(214) O=C([Pt])OCO 75.04
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.05 45.75 20.91 29.27 35.72 38.55
Gas phase thermo for [C-]=[O+]OCO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(215) SX(215) OCOOC#[Pt] 75.04
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.75 33.85 15.74 22.44 30.89 34.81
Gas phase thermo for acetyloxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(216) SX(216) CC(=O)O[Pt] 59.04
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.87 43.48 19.58 26.69 37.37 41.32
Gas phase thermo for [O]C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(217) SX(217) O=C(CO)O[Pt] 75.04
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.19 29.71 16.72 22.67 29.85 31.78
Gas phase thermo for [CH]OC=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(218) SX(218) O=COC=[Pt] 58.04
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.82 43.64 16.32 21.37 28.14 30.13
Gas phase thermo for glyoxal from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2O)*)
Binding energy corrected by LSR () from Pt111
 SX(219) SX(219) O=CC=O.[Pt] 58.04
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.92 33.25 18.40 28.59 37.20 39.49
Gas phase thermo for [CH]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(220) SX(220) O=COOC=[Pt] 74.04
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.88 44.09 17.19 23.54 30.81 33.19
Gas phase thermo for O=COC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(221) SX(221) O=COC=O.[Pt] 74.04
222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.02 35.20 20.90 28.77 35.46 37.07
Gas phase thermo for [CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(222) SX(222) O=C(O)OC=[Pt] 74.04
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.09 30.37 18.69 29.17 34.93 37.04
Gas phase thermo for O=CO[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(223) SX(223) O=COC(O)=[Pt] 74.04
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.32 52.03 19.93 26.00 33.81 36.22
Gas phase thermo for O=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2O)*) Binding energy corrected by LSR () from Pt111
 SX(224) SX(224) O=CC(=O)O.[Pt] 74.04
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.43 29.98 18.03 26.01 34.91 38.92
Gas phase thermo for [CH]OOC from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(226) SX(226) COOC=[Pt] 60.05
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.13 39.92 18.99 27.33 35.87 39.25
Gas phase thermo for HOCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(227) SX(227) O=CCO.[Pt] 60.05
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.10 37.26 23.71 35.07 42.78 45.91
Gas phase thermo for [CH]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(228) SX(228) OCOOC=[Pt] 76.05
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.06 67.88 22.02 32.03 40.95 44.90
Gas phase thermo for O=COCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(229) SX(229) O=COCO.[Pt] 76.05
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.23 44.37 20.18 33.14 43.79 46.67
Gas phase thermo for O=COOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from Pt111
 SX(230) SX(230) O=COOC=O.[Pt] 90.03
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.29 37.09 23.54 37.03 43.44 45.10
Gas phase thermo for O=COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(231) SX(231) O=COOC(O)=[Pt] 90.03
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-181.00 51.19 21.82 29.97 36.71 38.47
Gas phase thermo for O=COC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from Pt111
 SX(232) SX(232) O=COC(=O)O.[Pt] 90.03
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.89 68.58 21.74 31.43 43.27 47.34
Gas phase thermo for COOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(233) SX(233) COOC=O.[Pt] 76.05
234.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.26 74.60 26.87 39.89 49.46 52.96
Gas phase thermo for O=COOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(234) SX(234) O=COOCO.[Pt] 92.05
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.75 77.35 21.96 29.10 37.94 40.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
 S(235) S(235) O=C(O)C(=O)O 90.03
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.21 36.09 23.33 35.61 40.85 42.32
Gas phase thermo for O=C(O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(236) SX(236) O=C(O)OC(O)=[Pt] 90.03
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-185.30 44.21 22.64 30.72 40.13 42.13
Gas phase thermo for O=C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from
Pt111
 SX(237) SX(237) O=C(O)C(=O)O.[Pt] 90.03
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.66 61.31 17.51 24.42 35.02 39.39
Gas phase thermo for acetic_acid from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(238) SX(238) CC(=O)O.[Pt] 60.05
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.42 74.49 19.57 27.98 38.59 42.57
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs)
 S(239) S(239) COC(=O)O 76.05
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.10 35.08 23.71 35.07 42.78 45.91
Gas phase thermo for COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(240) SX(240) COOC(O)=[Pt] 76.05
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-152.51 45.66 20.95 29.80 40.56 44.57
Gas phase thermo for COC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(241) SX(241) COC(=O)O.[Pt] 76.05
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.85 49.01 21.77 29.72 39.95 44.21
Gas phase thermo for O=C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(242) SX(242) O=C(O)CO.[Pt] 76.05
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-186.78 80.52 24.70 36.43 44.79 48.18
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
 S(243) S(243) O=C(O)OCO 92.05
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.46 41.11 28.85 43.52 49.03 51.51
Gas phase thermo for O[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(244) SX(244) OCOOC(O)=[Pt] 92.05
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-189.18 73.60 26.65 38.46 46.87 50.18
Gas phase thermo for O=C(O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
 SX(245) SX(245) O=C(O)OCO.[Pt] 92.05
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.28 44.46 19.66 26.74 37.91 42.90
Gas phase thermo for CC([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(246) SX(246) CC(O)O[Pt] 61.06
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.76 55.18 23.96 31.36 42.29 47.34
Gas phase thermo for [O]C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(247) SX(247) OCC(O)O[Pt] 77.06
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.44 48.56 25.56 36.58 44.62 49.09
Gas phase thermo for O[CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from
Pt111
 SX(248) SX(248) OCOC(O)[Pt] 77.06
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.67 26.21 16.33 23.15 33.86 38.88
Gas phase thermo for CH3OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(250) SX(250) COC[Pt] 45.06
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.21 30.84 23.20 31.69 40.04 44.83
Gas phase thermo for HOCH2CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(251) SX(251) OCCO[Pt] 61.06
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.14 33.30 23.57 30.67 39.44 43.95
Gas phase thermo for HOCH2OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(252) SX(252) OCOC[Pt] 61.06
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.01 35.03 17.12 23.83 35.54 41.32
Gas phase thermo for DME from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 DMEX(253) DMEX(253) COC.[Pt] 46.07
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.14 72.22 19.43 26.82 38.95 44.77
Thermo library: DFT_QCI_thermo
 S(254) S(254) COOC 62.07
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.54 65.30 21.31 28.94 40.89 46.80
Gas phase thermo for CH3OOCH3 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(255) SX(255) COOC.[Pt] 62.07
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.53 42.83 22.06 31.87 41.61 47.00
Gas phase thermo for COCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(256) SX(256) COCO.[Pt] 62.07
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.67 79.51 25.08 35.89 46.73 51.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH)
 COOCO(257) COOCO(257) COOCO 78.07
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.07 72.59 27.03 37.93 48.81 53.77
Gas phase thermo for COOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(258) SX(258) COOCO.[Pt] 78.07
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.20 69.39 27.77 40.53 47.97 52.59
Gas phase thermo for OCOCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(259) SX(259) OCOCO.[Pt] 78.07
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.03 85.54 30.22 44.34 52.97 57.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH)
 S(260) S(260) OCOOCO 94.07
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.43 78.62 32.17 46.38 55.05 59.37
Gas phase thermo for OCOOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
 SX(261) SX(261) OCOOCO.[Pt] 94.07
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.82 24.30 16.51 17.30 19.99 20.44
Gas phase thermo for [C-]=[O+]C([O])=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) +
group(CsJ2_singlet-CsH) + radical(OJC=O) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(O-*R) +
H298(adsorptionPt111(C#*OR)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(262) SX(262) O=C(O[Pt])OC#[Pt] 72.02
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.07 47.41 17.85 21.75 27.51 28.47
Gas phase thermo for [C-]=[O+]O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) +
group(CsJ2_singlet-CsH) + radical((O)CJOC) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(263) SX(263) O=C([Pt])OOC#[Pt] 72.02
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.04 1.02 17.13 20.37 23.32 23.28
Gas phase thermo for [C-]=[O+]C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH)
+ radical(CsOJ) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) + H298(adsorptionPt111(C#*OR))
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(264) SX(264) [Pt]OCOC#[Pt] 58.04
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.16 48.08 18.31 22.10 28.19 29.92
Gas phase thermo for [C-]=[O+]O[CH2] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(CsJO) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(265) SX(265) [Pt]COOC#[Pt] 58.04
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.29 34.01 19.88 22.33 29.64 30.80
Gas phase thermo for [C-]=[O+]C([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsCs) +
group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(O-*R) +
H298(adsorptionPt111(C#*OR)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(266) SX(266) OC(O[Pt])OC#[Pt] 74.04
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.69 56.63 22.44 26.87 32.53 34.41
Gas phase thermo for [C-]=[O+]O[CH]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(CsJ2_singlet-CsH) + radical(OCJO) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(267) SX(267) OC([Pt])OOC#[Pt] 74.04
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.63 41.48 24.80 29.82 42.15 45.32
Gas phase thermo for [C-]=[O+]C([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) +
group(Cs-OsHHH) + group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) + H298(adsorptionPt111(C#*OR)) Binding energy corrected by
LSR (0.75C+0.50O) from Pt111
 SX(268) SX(268) COC(O[Pt])OC#[Pt] 88.06
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.03 64.10 27.35 34.36 45.03 48.93
Gas phase thermo for [C-]=[O+]O[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) + radical(OCJO) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(269) SX(269) COC([Pt])OOC#[Pt] 88.06
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.43 5.15 9.94 13.49 16.47 17.74
Gas phase thermo for CO2 from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
Binding energy corrected by LSR (0.50C+1.00O) from Pt111
 CO2X3(270) CO2X3(270) [Pt]OC(=[Pt])O[Pt] 44.01
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.90 13.71 14.73 14.14 14.52 13.49
Gas phase thermo for [C-]=[O+][O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) +
radical(CsOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*OR) + H298(adsorptionPt111(C#*R)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 CO2X2(271) CO2X2(271) [Pt]OOC#[Pt] 44.01
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
112.53 10.22 11.80 14.91 17.31 18.20
Gas phase thermo for C2O(S) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*bidentate)
Binding energy corrected by LSR (1.00C) from Pt111
 C2OX2(272) C2OX2(272) O=C([Pt])C#[Pt] 40.02
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.26 19.72 15.82 19.31 22.60 23.73
Gas phase thermo for OCCO from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(274) SX(274) O=C([Pt])C(=[Pt])O[Pt] 56.02
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.02 -2.79 10.97 11.81 13.86 13.72
Gas phase thermo for [C-]=[O+][C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(CsCJ=O)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C#*OR)) Binding energy corrected
by LSR (1.00C) from Pt111
 SX(275) SX(275) O=C([Pt])OC#[Pt] 56.02
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.34 41.67 14.35 15.38 18.75 19.10
Gas phase thermo for [C-]=[O+][O+]=[C-] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(CsJ2_singlet-CsH) +
group(CsJ2_singlet-CsH) + radical(Cs_P) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.50C) from Pt111
 SX(276) SX(276) [Pt]#COOC#[Pt] 56.02
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.82 35.16 16.10 19.24 21.91 22.34
Gas phase thermo for C=C([O])[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) +
group(CdJ2_singlet-Cds) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(277) SX(277) O=C(C#[Pt])O[Pt] 56.02
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.23 30.64 13.56 17.38 20.74 21.90
Gas phase thermo for CO3t1 from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (1.00O) from Pt111
 CO3X2(278) CO3X2(278) O=C(O[Pt])O[Pt] 60.01
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.06 34.33 13.06 17.18 21.37 22.80
Gas phase thermo for CO3t2 from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(O-*OR)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 CO3X2(279) CO3X2(279) O=C([Pt])OO[Pt] 60.01
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.84 21.27 14.88 19.95 25.15 27.36
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(280) SX(280) O=CC(=[Pt])O[Pt] 57.03
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.88 37.47 16.17 19.56 23.58 24.48
Gas phase thermo for [C-]=[O+]O[CH] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.25C) from Pt111
 SX(281) SX(281) [Pt]=COOC#[Pt] 57.03
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.14 31.66 18.24 23.85 29.18 30.93
Gas phase thermo for O=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(282) SX(282) O=COC(=[Pt])O[Pt] 73.03
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.55 28.12 18.46 25.06 31.30 33.08
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(283) SX(283) O=C(O)C(=[Pt])O[Pt] 73.03
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.48 41.32 21.32 27.95 29.89 30.03
Gas phase thermo for [C-]=[O+]O[C]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
OsOsHH) + group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (1.25C) from Pt111
 SX(284) SX(284) OC(=[Pt])OOC#[Pt] 73.03
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.34 48.52 18.11 21.50 27.00 28.77
Gas phase thermo for [CH2]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(CsJ2_singlet-CsH) +
radical(CCOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) + H298(adsorptionPt111(C#*R)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(285) SX(285) OC(C#[Pt])O[Pt] 58.04
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.19 44.28 13.84 15.07 25.92 28.46
Gas phase thermo for [O]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
radical(OCOJ) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (1.00O) from Pt111
 SX(286) SX(286) OC(O[Pt])O[Pt] 62.02
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
22.80 6.25 15.77 19.29 22.87 23.06
Gas phase thermo for [C-]=[O+][CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH)
+ radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C#*OR))
Binding energy corrected by LSR (1.00C) from Pt111
 SX(287) SX(287) OC([Pt])OC#[Pt] 58.04
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.47 43.87 17.52 20.50 26.82 29.57
Gas phase thermo for [O]O[CH]O from Thermo library: DFT_QCI_thermo +
radical(ROOJ) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*OR)) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(288) SX(288) OC([Pt])OO[Pt] 62.02
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.14 31.54 15.35 17.35 23.05 25.26
Gas phase thermo for [CH2]C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) + H298(adsorptionPt111(C#*R)) Binding energy corrected
by LSR (0.75C+0.50O) from Pt111
 SX(289) SX(289) [Pt]OCC#[Pt] 42.04
290.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.05 29.83 11.85 15.14 23.74 26.33
Gas phase thermo for [O]C[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(OCOJ) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (1.00O) from Pt111
 SX(290) SX(290) [Pt]OCO[Pt] 46.03
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
43.98 -32.07 12.62 14.96 16.76 15.58
Gas phase thermo for [C-]=[O+][CH2] from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C#*OR)) Binding energy corrected
by LSR (1.00C) from Pt111
 SX(291) SX(291) [Pt]COC#[Pt] 42.04
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.55 29.76 10.95 14.74 20.37 23.71
Gas phase thermo for [CH2]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CsJOOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*OR))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(292) SX(292) [Pt]COO[Pt] 46.03
293.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.21 17.82 13.10 18.91 26.36 30.06
Gas phase thermo for acetyl from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(293) SX(293) CC(=[Pt])O[Pt] 43.04
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.56 24.58 16.25 23.04 31.91 35.62
Gas phase thermo for CH3OCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(294) SX(294) COC(=[Pt])O[Pt] 59.04
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.08 23.94 17.82 26.44 33.80 36.51
Gas phase thermo for O=[C]CO from Thermo library: DFT_QCI_thermo +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(295) SX(295) OCC(=[Pt])O[Pt] 59.04
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.47 27.85 21.67 32.07 39.25 42.77
Gas phase thermo for O=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(296) SX(296) OCOC(=[Pt])O[Pt] 75.04
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
108.14 7.69 11.28 14.52 17.07 18.05
Gas phase thermo for C2O(S) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!) Binding energy corrected by LSR
(1.25C+0.50O) from Pt111
 C2OX3(297) C2OX3(297) [Pt]OC(=[Pt])C#[Pt] 40.02
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.88 19.72 15.78 19.36 22.58 23.74
Gas phase thermo for OCCO from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) +
H298(adsorptionPt111(C-*R2C-*R2)) Binding energy corrected by LSR (1.00C+1.00O)
from Pt111
 SX(298) SX(298) [Pt]OC(=[Pt])C(=[Pt])O[Pt] 56.02
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.17 20.29 15.39 19.76 22.15 22.54
Gas phase thermo for [C]O[C]=O from Thermo library: DFT_QCI_thermo +
radical((O)CJOCH3) + radical(CJ3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C#*OR))
Binding energy corrected by LSR (1.25C+0.50O) from Pt111
 SX(299) SX(299) [Pt]OC(=[Pt])OC#[Pt] 56.02
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-177.41 55.83 21.40 27.89 37.66 41.29
Gas phase thermo for [O]C(=O)C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (1.00O) from Pt111
 SX(300) SX(300) O=C(O[Pt])C(O)O[Pt] 90.03
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.23 51.46 22.40 30.66 38.57 41.53
Gas phase thermo for [O]C(=O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(301) SX(301) O=C(O[Pt])OC(O)[Pt] 90.03
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.02 56.22 19.49 25.89 37.67 41.46
Gas phase thermo for [O]C(O)O[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(302) SX(302) O=C([Pt])OC(O)O[Pt] 90.03
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.51 51.38 25.22 35.14 42.89 45.40
Gas phase thermo for O=[C]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(OCJO) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(303) SX(303) O=C([Pt])OOC(O)[Pt] 90.03
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.96 49.37 23.00 28.45 39.69 44.17
Gas phase thermo for [O]CC([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (1.00O) from Pt111
 SX(304) SX(304) OC(CO[Pt])O[Pt] 76.05
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.19 48.75 22.86 31.94 41.56 45.52
Gas phase thermo for [O]CO[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(305) SX(305) OC([Pt])OCO[Pt] 76.05
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.32 47.32 21.05 26.35 39.13 43.16
Gas phase thermo for [CH2]OC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(306) SX(306) OC(O[Pt])OC[Pt] 76.05
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.22 49.57 24.55 33.13 42.87 46.63
Gas phase thermo for [CH2]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CsJOOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(307) SX(307) OC([Pt])OOC[Pt] 76.05
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-184.16 64.97 25.75 32.61 43.63 47.68
Gas phase thermo for [O]C(O)C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsOsH) + radical(CCOJ) + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (1.00O) from Pt111
 SX(308) SX(308) OC(O[Pt])C(O)O[Pt] 92.05
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.78 63.74 24.37 31.87 43.77 47.50
Gas phase thermo for [O]C(O)O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + radical(OCOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(309) SX(309) OC([Pt])OC(O)O[Pt] 92.05
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.31 60.02 30.11 39.16 47.33 50.59
Gas phase thermo for O[CH]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(OCJO) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(310) SX(310) OC([Pt])OOC(O)[Pt] 92.05
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-178.50 73.83 30.67 40.10 56.12 62.21
Gas phase thermo for COC([O])C([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (1.00O) from Pt111
 SX(311) SX(311) COC(O[Pt])C(O)O[Pt] 106.08
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.11 71.21 29.19 39.46 56.19 62.04
Gas phase thermo for COC([O])O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.25C+0.50O) from Pt111
 SX(312) SX(312) COC(O[Pt])OC(O)[Pt] 106.08
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.11 71.21 29.19 39.46 56.19 62.04
Gas phase thermo for CO[CH]OC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.25C+0.50O) from Pt111
 SX(313) SX(313) COC([Pt])OC(O)O[Pt] 106.08
314.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.65 67.50 34.99 46.72 59.76 65.15
Gas phase thermo for CO[CH]OO[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R3)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(314) SX(314) COC([Pt])OOC(O)[Pt] 106.08
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.83 25.12 17.55 23.19 28.69 31.34
Gas phase thermo for hydroxyketene from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(315) SX(315) O=C([Pt])C(O)[Pt] 58.04
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.27 48.83 19.54 25.17 32.03 34.88
Gas phase thermo for [O]C(O)[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(C=OCOJ) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(316) SX(316) O=C([Pt])C(O)O[Pt] 74.04
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.32 44.65 20.37 27.28 34.39 37.34
Gas phase thermo for O=[C]O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(317) SX(317) O=C([Pt])OC(O)[Pt] 74.04
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.84 30.20 22.65 31.01 35.79 38.24
Gas phase thermo for [O]C([O])=CO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(318) SX(318) O=C(O[Pt])C(O)[Pt] 74.04
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.37 47.53 21.66 25.79 35.77 38.14
Gas phase thermo for [CH]OC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(319) SX(319) OC(O[Pt])OC=[Pt] 75.04
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.74 50.84 24.57 31.86 38.73 40.80
Gas phase thermo for [CH]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(320) SX(320) OC([Pt])OOC=[Pt] 75.04
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.56 48.43 24.15 32.56 41.41 43.30
Gas phase thermo for [O]C(O)O[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(321) SX(321) OC(=[Pt])OC(O)O[Pt] 91.04
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.10 54.69 30.02 39.90 45.55 46.10
Gas phase thermo for O[C]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(OCJO) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(322) SX(322) OC(=[Pt])OOC(O)[Pt] 91.04
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.92 48.89 24.31 30.61 39.84 43.80
Gas phase thermo for [O]C(O)[CH]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(CCsJOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(323) SX(323) OC([Pt])C(O)O[Pt] 76.05
324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.08 50.79 25.73 33.25 40.30 43.78
Gas phase thermo for O[CH]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(324) SX(324) OC([Pt])OC(O)[Pt] 76.05
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.72 38.63 20.54 25.94 35.21 39.64
Gas phase thermo for [O]C[CH]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCsJOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(325) SX(325) OC([Pt])CO[Pt] 60.05
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.62 44.12 20.27 27.30 35.21 39.14
Gas phase thermo for [CH2]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R2OR))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(326) SX(326) OC([Pt])OC[Pt] 60.05
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.49 25.12 17.55 23.19 28.69 31.34
Gas phase thermo for hydroxyketene from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(327) SX(327) OC([Pt])C(=[Pt])O[Pt] 58.04
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.29 39.80 19.20 25.34 32.21 35.03
Gas phase thermo for [O]C(O)[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(C=OCOJ) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.50C+1.00O) from Pt111
 SX(328) SX(328) OC(O[Pt])C(=[Pt])O[Pt] 74.04
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.11 31.46 21.92 28.66 35.09 37.40
Gas phase thermo for O=[C]O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(329) SX(329) OC([Pt])OC(=[Pt])O[Pt] 74.04
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.83 35.25 18.84 24.93 30.51 31.93
Gas phase thermo for [CH]OC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(330) SX(330) O=C(O[Pt])OC=[Pt] 73.03
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.94 32.22 18.96 27.78 33.97 35.44
Gas phase thermo for [CH]OO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(331) SX(331) O=C([Pt])OOC=[Pt] 73.03
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.79 32.55 19.30 26.20 33.49 35.92
Gas phase thermo for [CH]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(332) SX(332) [Pt]OCOC=[Pt] 59.04
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.52 39.13 18.48 25.22 32.57 35.49
Gas phase thermo for [CH]OO[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOOC) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(333) SX(333) [Pt]COOC=[Pt] 59.04
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.71 55.01 26.58 33.28 48.27 52.67
Gas phase thermo for [CH]OC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(334) SX(334) COC(O[Pt])OC=[Pt] 89.07
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.07 58.31 29.45 39.44 51.14 55.37
Gas phase thermo for [CH]OO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(335) SX(335) COC([Pt])OOC=[Pt] 89.07
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.77 15.23 12.47 16.72 20.76 22.40
Gas phase thermo for formyloxy from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
Binding energy corrected by LSR (0.25C+1.00O) from Pt111
 SX(336) SX(336) [Pt]OC([Pt])O[Pt] 45.02
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.36 20.95 10.02 13.31 15.96 17.75
Gas phase thermo for [CH]O[O] from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(ROOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*OR))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(337) SX(337) [Pt]OOC=[Pt] 45.02
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.11 17.39 13.45 17.23 20.56 22.10
Gas phase thermo for HCCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (0.75C) from Pt111
 SX(338) SX(338) O=C([Pt])C=[Pt] 41.03
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.14 25.73 15.47 20.40 25.54 27.64
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(339) SX(339) O=C([Pt])C([Pt])O[Pt] 57.03
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.34 37.45 15.24 20.20 24.80 25.84
Gas phase thermo for [CH]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*ROR))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(340) SX(340) O=C([Pt])OC=[Pt] 57.03
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.94 28.62 11.65 17.64 26.01 28.84
Gas phase thermo for [CH]C([O])=O from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(341) SX(341) O=C(C=[Pt])O[Pt] 57.03
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.50 23.07 16.49 23.14 30.05 32.32
Gas phase thermo for glyoxal from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(342) SX(342) O=CC([Pt])O[Pt] 58.04
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.00 30.43 17.79 23.87 28.16 29.47
Gas phase thermo for [CH]OO[CH] from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(343) SX(343) [Pt]=COOC=[Pt] 58.04
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-162.18 31.31 17.68 24.65 32.42 34.98
Gas phase thermo for O=COC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(344) SX(344) O=COC([Pt])O[Pt] 74.04
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.01 31.46 20.20 27.63 35.96 38.33
Gas phase thermo for O=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(345) SX(345) O=C(O)C([Pt])O[Pt] 74.04
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.47 35.53 23.46 32.94 36.04 36.46
Gas phase thermo for [CH]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(346) SX(346) OC(=[Pt])OOC=[Pt] 74.04
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.85 37.83 16.57 23.19 31.64 35.19
Gas phase thermo for [CH]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(347) SX(347) OC(C=[Pt])O[Pt] 59.04
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.67 42.99 20.21 25.94 31.73 34.00
Gas phase thermo for [CH]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*ROR))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(348) SX(348) OC([Pt])OC=[Pt] 59.04
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.18 27.16 11.74 17.74 26.63 30.68
Gas phase thermo for [CH]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(349) SX(349) [Pt]OCC=[Pt] 43.04
350.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.94 26.17 16.20 21.22 27.03 29.38
Gas phase thermo for [CH]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C=*ROR))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(350) SX(350) [Pt]COC=[Pt] 43.04
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.62 27.27 19.68 29.29 37.96 41.41
Gas phase thermo for HOCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(352) SX(352) OCC([Pt])O[Pt] 60.05
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-180.51 28.88 21.12 32.88 42.47 46.82
Gas phase thermo for O=COCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(353) SX(353) OCOC([Pt])O[Pt] 76.05
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.45 17.39 13.43 17.25 20.59 22.09
Gas phase thermo for HCCO from Thermo library: thermo_DFT_CCSDTF12_BAC.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(354) SX(354) [Pt]OC(=[Pt])C=[Pt] 41.03
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.51 19.59 15.35 18.70 21.47 22.41
Gas phase thermo for C=C[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cds-CdOsH) + group(CdJ2_singlet-Cds) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(355) SX(355) [Pt]OC([Pt])C#[Pt] 41.03
356.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.28 25.73 15.47 20.40 25.54 27.64
Gas phase thermo for OCHCO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) +
H298(adsorptionPt111(C-*R2C-*R2)) Binding energy corrected by LSR (0.75C+1.00O)
from Pt111
 SX(356) SX(356) [Pt]OC(=[Pt])C([Pt])O[Pt] 57.03
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.14 24.26 16.69 21.73 25.27 26.00
Gas phase thermo for [CH]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*ROR))
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(357) SX(357) [Pt]OC(=[Pt])OC=[Pt] 57.03
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.73 19.57 14.89 20.66 26.64 28.29
Gas phase thermo for [C]OC=O from Thermo library: DFT_QCI_thermo + radical(CJ3).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C#*OR)) Binding energy corrected
by LSR (1.00C+0.50O) from Pt111
 SX(358) SX(358) [Pt]OC([Pt])OC#[Pt] 57.03
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.15 27.33 18.97 27.51 35.24 38.09
Gas phase thermo for O=C[CH]O from Thermo library: DFT_QCI_thermo +
radical(OCJC=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(359) SX(359) OC([Pt])C([Pt])O[Pt] 59.04
360.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.83 43.12 21.07 28.18 36.37 39.92
Gas phase thermo for [O]C(O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.25C+1.00O) from Pt111
 SX(360) SX(360) OC(O[Pt])C([Pt])O[Pt] 75.04
361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.15 32.49 21.26 29.60 38.10 41.55
Gas phase thermo for O=CO[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R3)) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(361) SX(361) OC([Pt])OC([Pt])O[Pt] 75.04
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.66 21.29 14.75 20.15 25.02 26.95
Gas phase thermo for ketene(T) from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(362) SX(362) [Pt]OC([Pt])C=[Pt] 42.04
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.11 28.88 13.73 21.36 30.66 33.09
Gas phase thermo for [O]C=C[O] from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) +
H298(adsorptionPt111(C-*R2C-*R2)) Binding energy corrected by LSR (0.50C+1.00O)
from Pt111
 SX(363) SX(363) [Pt]OC([Pt])C([Pt])O[Pt] 58.04
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.04 23.54 16.19 22.63 29.77 31.75
Gas phase thermo for [CH]OC=O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*ROR)) Binding
energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(364) SX(364) [Pt]OC([Pt])OC=[Pt] 58.04
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.10 62.66 28.85 38.84 54.79 61.85
Gas phase thermo for COC([O])CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(365) SX(365) COC(CO)O[Pt] 91.09
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.77 56.04 30.48 44.05 57.15 63.60
Gas phase thermo for CO[CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(366) SX(366) COC([Pt])OCO 91.09
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.95 -7.38 18.83 22.91 26.96 27.68
Gas phase thermo for [C-]=[O+]CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(367) SX(367) OCOC#[Pt] 59.04
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.03 32.36 22.00 30.84 36.54 39.50
Gas phase thermo for [CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(368) SX(368) OCOC=[Pt] 60.05
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.23 33.25 24.44 37.67 41.96 44.73
Gas phase thermo for O[C]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(369) SX(369) OCOC(O)=[Pt] 76.05
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.51 37.94 17.03 24.32 35.48 41.25
Gas phase thermo for ethanol from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(370) SX(370) CCO.[Pt] 46.07
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.44 71.66 20.68 30.05 39.64 45.00
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH)
 COCO(371) COCO(371) COCO 62.07
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.45 47.69 22.37 29.72 40.30 46.05
Gas phase thermo for OCCO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(372) SX(372) OCCO.[Pt] 62.07
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.80 76.31 25.82 38.49 45.90 50.60
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH)
 OCOCO(373) OCOCO(373) OCOCO 78.07
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.36 76.52 20.99 27.90 38.33 44.05
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH)
 OCCO(374) OCCO(374) OCCO 62.07
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.74 37.39 18.75 24.62 34.08 37.78
Gas phase thermo for [O]CC([O])=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (1.00O) from Pt111
 SX(375) SX(375) O=C(CO[Pt])O[Pt] 74.04
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.08 34.07 19.32 26.72 34.36 36.90
Gas phase thermo for [CH2]OC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(OC=OOJ) + radical(CsJOC(O)). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(376) SX(376) O=C(O[Pt])OC[Pt] 74.04
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.43 41.23 17.52 25.91 35.71 39.05
Gas phase thermo for [O]CO[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(377) SX(377) O=C([Pt])OCO[Pt] 74.04
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.42 40.92 19.65 29.14 38.38 41.46
Gas phase thermo for [CH2]OO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CsJOOC) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(378) SX(378) O=C([Pt])OOC[Pt] 74.04
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.75 37.73 19.22 23.78 35.06 40.01
Gas phase thermo for [O]CC[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (1.00O) from Pt111
 SX(379) SX(379) [Pt]OCCO[Pt] 60.05
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.74 32.33 18.69 26.75 36.86 40.93
Gas phase thermo for [CH2]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(380) SX(380) [Pt]COCO[Pt] 60.05
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.96 37.87 18.43 26.53 36.66 41.33
Gas phase thermo for [CH2]OO[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOOC) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(381) SX(381) [Pt]COOC[Pt] 60.05
382.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.29 63.56 26.26 35.71 51.43 57.89
Gas phase thermo for COC([O])C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (1.00O) from Pt111
 SX(382) SX(382) COC(CO[Pt])O[Pt] 90.08
383.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.66 54.79 25.96 33.83 51.63 57.68
Gas phase thermo for [CH2]OC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(383) SX(383) COC(O[Pt])OC[Pt] 90.08
384.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.53 56.23 27.80 39.38 54.20 59.99
Gas phase thermo for CO[CH]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(384) SX(384) COC([Pt])OCO[Pt] 90.08
385.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.55 57.05 29.42 40.67 55.38 61.14
Gas phase thermo for [CH2]OO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CsJOOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(385) SX(385) COC([Pt])OOC[Pt] 90.08
386.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.35 16.17 13.96 18.85 24.02 26.65
Gas phase thermo for ketene from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(386) SX(386) O=C([Pt])C[Pt] 42.04
388.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.41 29.25 17.72 23.68 29.01 30.92
Gas phase thermo for [CH2]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CsJOC(O)H) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(388) SX(388) O=C([Pt])OC[Pt] 58.04
389.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.85 40.05 13.39 19.39 29.37 32.78
Gas phase thermo for [CH2]C([O])=O from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(389) SX(389) O=C(C[Pt])O[Pt] 58.04
390.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.98 33.45 21.73 33.04 38.87 41.17
Gas phase thermo for [O]CO[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(390) SX(390) OC(=[Pt])OCO[Pt] 75.04
391.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.01 44.23 24.15 34.29 40.43 42.48
Gas phase thermo for [CH2]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(CsJOOC) + radical(CH2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(391) SX(391) OC(=[Pt])OOC[Pt] 75.04
392.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.76 47.88 18.34 24.93 35.03 39.11
Gas phase thermo for [CH2]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(392) SX(392) OC(C[Pt])O[Pt] 60.05
393.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.09 37.21 13.49 19.48 29.97 34.62
Gas phase thermo for [CH2]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(393) SX(393) [Pt]CCO[Pt] 44.05
394.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.02 25.93 16.29 22.54 30.59 34.50
Gas phase thermo for [CH2]O[CH2] from Thermo library: DFT_QCI_thermo +
radical(CsJOCH3) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C-*R2OR))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(394) SX(394) [Pt]COC[Pt] 44.05
395.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.01 16.17 13.96 18.85 24.02 26.65
Gas phase thermo for ketene from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(395) SX(395) [Pt]CC(=[Pt])O[Pt] 42.04
396.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.95 24.57 16.26 23.70 30.02 32.32
Gas phase thermo for [O]C[C]=O from Thermo library: DFT_QCI_thermo +
radical(C=OCOJ) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.50C+1.00O) from Pt111
 SX(396) SX(396) [Pt]OCC(=[Pt])O[Pt] 58.04
397.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.21 24.43 17.90 24.39 29.17 30.98
Gas phase thermo for [CH2]O[C]=O from Thermo library: DFT_QCI_thermo +
radical(CsJOC(O)H) + radical((O)CJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R2OR))
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(397) SX(397) [Pt]COC(=[Pt])O[Pt] 58.04
398.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.81 20.39 14.38 20.74 28.04 31.57
Gas phase thermo for vinoxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(398) SX(398) [Pt]CC([Pt])O[Pt] 43.04
399.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.79 28.61 17.80 25.50 33.36 36.79
Gas phase thermo for OCH2CHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.25C+1.00O) from
Pt111
 SX(399) SX(399) [Pt]OCC([Pt])O[Pt] 59.04
400.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.55 24.20 18.15 25.70 34.16 37.16
Gas phase thermo for CH2OCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*R2OR)) Binding energy corrected by LSR (0.50C+0.50O)
from Pt111
 SX(400) SX(400) [Pt]COC([Pt])O[Pt] 59.04
401.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.99 53.12 28.04 35.04 43.56 46.09
Gas phase thermo for [O]CC(=O)C([O])=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) + radical(C=OCOJ) +
radical(C=OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (1.00O) from Pt111
 SX(401) SX(401) O=C(CO[Pt])C(=O)O[Pt] 102.05
402.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-173.22 52.88 24.63 33.99 44.36 47.52
Gas phase thermo for [O]C(=O)OC[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.25C+0.50O) from Pt111
 SX(402) SX(402) O=C([Pt])COC(=O)O[Pt] 102.05
403.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.87 63.71 24.81 32.60 41.77 45.55
Gas phase thermo for [O]CC(=O)O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsOs) + group(Cds-OdOsH) + radical(C=OCOJ) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(403) SX(403) O=C([Pt])OC(=O)CO[Pt] 102.05
404.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.50 52.80 27.44 38.46 48.63 51.40
Gas phase thermo for O=[C]COO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsH) + group(Cds-OdOsH) + radical(CsCJ=O) + radical((O)CJOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(404) SX(404) O=C([Pt])COOC(=O)[Pt] 102.05
405.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.77 49.00 26.42 34.15 44.65 49.70
Gas phase thermo for [O]CC(=O)C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + radical(C=OCOJ) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (1.00O) from Pt111
 SX(405) SX(405) O=C(CO[Pt])CO[Pt] 88.06
406.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.18 50.18 25.09 35.26 47.34 51.51
Gas phase thermo for [O]COC[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) +
group(Cds-OdCsH) + radical(OCOJ) + radical(CsCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(406) SX(406) O=C([Pt])COCO[Pt] 88.06
407.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.89 47.17 24.81 34.21 46.84 51.56
Gas phase thermo for [CH2]OC(=O)C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CsJOC(O)C). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(407) SX(407) O=C(CO[Pt])OC[Pt] 88.06
408.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.21 55.16 24.98 35.14 48.34 52.63
Gas phase thermo for [CH2]OOC[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(CsJOOC) + radical(CsCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(408) SX(408) O=C([Pt])COOC[Pt] 88.06
409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.44 68.82 28.78 37.55 48.22 53.12
Gas phase thermo for [O]CC(=O)C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + radical(C=OCOJ) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (1.00O) from Pt111
 SX(409) SX(409) O=C(CO[Pt])C(O)O[Pt] 104.06
410.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.76 65.17 26.56 35.32 49.35 53.58
Gas phase thermo for [O]C(O)OC[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(OCOJ) + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.25C+0.50O) from Pt111
 SX(410) SX(410) O=C([Pt])COC(O)O[Pt] 104.06
411.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-155.83 64.55 27.91 38.24 50.90 56.08
Gas phase thermo for [O]CC(=O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(411) SX(411) O=C(CO[Pt])OC(O)[Pt] 104.06
412.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.30 65.61 30.51 41.19 52.75 56.59
Gas phase thermo for O=[C]COO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(OCJO) + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(412) SX(412) O=C([Pt])COOC(O)[Pt] 104.06
413.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.77 76.30 33.70 45.04 60.71 67.66
Gas phase thermo for COC([O])C(=O)C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsCs) + radical(C=OCOJ)
+ radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (1.00O) from Pt111
 SX(413) SX(413) COC(O[Pt])C(=O)CO[Pt] 118.09
414.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.10 72.64 32.35 42.37 62.01 68.29
Gas phase thermo for COC([O])OC[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) + radical(OCOJ) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.25C+0.50O) from Pt111
 SX(414) SX(414) COC(O[Pt])OCC(=O)[Pt] 118.09
415.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.16 72.02 32.75 45.82 63.31 70.62
Gas phase thermo for CO[CH]OC(=O)C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(415) SX(415) COC([Pt])OC(=O)CO[Pt] 118.09
416.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.64 73.09 35.38 48.78 65.15 71.15
Gas phase thermo for CO[CH]OOC[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) + radical(OCJO) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(416) SX(416) COC([Pt])OOCC(=O)[Pt] 118.09
417.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.16 37.33 20.36 25.29 31.92 34.76
Gas phase thermo for [O]C[C]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(417) SX(417) OC(=[Pt])CO[Pt] 59.04
418.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.23 24.49 12.88 17.30 22.02 24.57
Gas phase thermo for ketene from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(418) SX(418) C=C=O.[Pt] 42.04
419.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.46 43.12 20.23 26.28 33.58 36.54
Gas phase thermo for [O]OC[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) +
radical(ROOJ) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*OR))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(419) SX(419) O=C([Pt])COO[Pt] 74.04
420.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.20 40.80 22.20 29.46 38.14 40.98
Gas phase thermo for [O]C[C]OO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(420) SX(420) OOC(=[Pt])CO[Pt] 75.04
422.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.26 48.16 25.77 31.71 38.78 42.85
Gas phase thermo for [O]CC([O])=C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cs-(Cds-
Cdd-O2d)OsHH) + group(Cds-(Cdd-O2d)CsOs) + missing(Cdd-CdO2d) + radical(CCOJ) +
radical(C=C(C)OJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(422) SX(422) O=C([Pt])C(=O)CO[Pt] 86.05
423.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.05 47.66 22.49 30.47 38.78 41.65
Gas phase thermo for O=[C]CO[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-
OdOsH) + radical(CsCJ=O) + radical((O)CJOCC). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(423) SX(423) O=C([Pt])COC(=O)[Pt] 86.05
424.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.19 26.32 23.61 27.10 33.67 36.01
Gas phase thermo for [C-]=[O+]C(=O)C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsCsCs)
+ group(CsJ2_singlet-CsH) + radical(C=OCOJ) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3) +
H298(adsorptionPt111(C#*OR)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(424) SX(424) O=C(CO[Pt])OC#[Pt] 86.05
425.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.68 58.06 24.65 30.22 38.20 40.43
Gas phase thermo for [C-]=[O+]OC[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsH) + group(CsJ2_singlet-CsH) + radical(CsCJ=O) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (1.00C) from Pt111
 SX(425) SX(425) O=C([Pt])COOC#[Pt] 86.05
426.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.88 47.54 22.99 29.39 39.23 42.93
Gas phase thermo for [O]C(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + radical(CCOJ) + radical(C=OCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(426) SX(426) O=C([Pt])CC(=O)O[Pt] 86.05
427.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.42 48.34 24.30 32.58 42.71 46.52
Gas phase thermo for [CH]OC(=O)C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(427) SX(427) O=C(CO[Pt])OC=[Pt] 87.05
428.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.73 52.27 26.75 35.29 44.35 46.85
Gas phase thermo for [CH]OOC[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(CsCJ=O) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(428) SX(428) O=C([Pt])COOC=[Pt] 87.05
429.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.72 47.95 24.63 32.84 43.58 47.24
Gas phase thermo for [O]C[C]OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cds-OdOsH) + radical(CCOJ) + radical(CH2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(429) SX(429) O=COC(=[Pt])CO[Pt] 87.05
430.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.74 51.72 26.84 38.91 51.46 54.83
Gas phase thermo for [O]C[C]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cds-OdOsH) + radical(CCOJ) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(430) SX(430) O=COOC(=[Pt])CO[Pt] 103.05
431.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.61 49.24 26.75 39.39 48.07 51.78
Gas phase thermo for [O]CC(=O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(431) SX(431) O=C(CO[Pt])OC(O)=[Pt] 103.05
432.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.09 56.11 31.94 43.63 50.66 52.43
Gas phase thermo for O=[C]COO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(CsCJ=O) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(C=*R2)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(432) SX(432) O=C([Pt])COOC(O)=[Pt] 103.05
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.84 53.67 29.28 39.19 49.63 52.44
Gas phase thermo for [O]C[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdOsOs) + radical(CCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(433) SX(433) O=C(O)OC(=[Pt])CO[Pt] 103.05
434.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-140.39 59.62 25.95 33.22 44.22 48.89
Gas phase thermo for [O]C(O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cds-OdCsH) + radical(CCOJ) + radical(CCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(434) SX(434) O=C([Pt])CC(O)O[Pt] 88.06
435.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.07 57.76 26.16 35.27 45.75 49.79
Gas phase thermo for O=[C]CO[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) +
group(Cds-OdCsH) + radical(OCJO) + radical(CsCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(435) SX(435) O=C([Pt])COC(O)[Pt] 88.06
436.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.18 49.36 22.17 28.55 39.59 44.72
Gas phase thermo for [O]CC[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) +
radical(CCOJ) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(436) SX(436) O=C([Pt])CCO[Pt] 72.06
437.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.78 41.97 21.16 29.43 40.45 45.25
Gas phase thermo for [CH2]OC[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(CsJOCC) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C-*RO))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(437) SX(437) O=C([Pt])COC[Pt] 72.06
438.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.56 49.71 26.92 37.06 50.75 55.64
Gas phase thermo for COO[C]C[O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(438) SX(438) COOC(=[Pt])CO[Pt] 89.07
439.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.92 55.74 32.14 45.40 56.99 61.26
Gas phase thermo for [O]C[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsHH) + radical(CCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(439) SX(439) OCOOC(=[Pt])CO[Pt] 105.07
441.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.29 39.13 25.42 31.94 38.93 43.02
Gas phase thermo for [O]CC([O])=C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cs-(Cds-
Cdd-O2d)OsHH) + group(Cds-(Cdd-O2d)CsOs) + missing(Cdd-CdO2d) + radical(CCOJ) +
radical(C=C(C)OJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(O-*CR3)) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 SX(441) SX(441) O=C(CO[Pt])C(=[Pt])O[Pt] 86.05
442.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.84 38.63 22.13 30.68 38.91 41.81
Gas phase thermo for O=[C]CO[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-
OdOsH) + radical(CsCJ=O) + radical((O)CJOCC). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(442) SX(442) O=C([Pt])COC(=[Pt])O[Pt] 86.05
443.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.94 55.95 24.60 29.87 37.78 39.82
Gas phase thermo for [C-]=[O+]O[C]C[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*CR3)) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.25C+0.50O) from
Pt111
 SX(443) SX(443) [Pt]OCC(=[Pt])OOC#[Pt] 86.05
444.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.19 66.01 30.09 36.14 49.95 53.51
Gas phase thermo for [O]C[C]OC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsOsH) + radical(OCOJ) + radical(CCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(444) SX(444) OC(O[Pt])OC(=[Pt])CO[Pt] 104.06
445.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.56 69.31 32.99 42.27 52.80 56.24
Gas phase thermo for [O]C[C]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsHH) + radical(CCOJ) + radical(OCJO) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(445) SX(445) OC([Pt])OOC(=[Pt])CO[Pt] 104.06
446.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.30 37.83 22.41 29.20 37.12 40.74
Gas phase thermo for O=[C]CC=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsH) + group(Cds-OdCsH) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(446) SX(446) O=C([Pt])CC([Pt])O[Pt] 71.05
447.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.87 44.02 24.83 33.32 43.25 46.95
Gas phase thermo for [O]CC(=O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.25C+1.00O) from
Pt111
 SX(447) SX(447) O=C(CO[Pt])C([Pt])O[Pt] 87.05
448.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-174.14 38.08 21.69 31.61 43.51 47.55
Gas phase thermo for O=[C]COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-
OdOsH) + radical(CsCJ=O). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*RO)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(448) SX(448) O=C([Pt])COC([Pt])O[Pt] 87.05
449.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.02 50.16 26.69 34.97 43.87 46.27
Gas phase thermo for [CH]OO[C]C[O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (1.00C+0.50O) from
Pt111
 SX(449) SX(449) [Pt]OCC(=[Pt])OOC=[Pt] 87.05
450.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.85 50.83 30.53 41.03 50.99 54.76
Gas phase thermo for [O]C[C]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-
CsOsHH) + group(Cs-OsOsHH) + radical(CCOJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(450) SX(450) OCOC(=[Pt])CO[Pt] 89.07
451.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.61 51.02 27.68 36.69 47.53 51.36
Gas phase thermo for [O]C[C]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-
CsOsHH) + group(Cs-OsOsHH) + radical(CCOJ) + radical(OCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(451) SX(451) [Pt]OCOC(=[Pt])CO[Pt] 88.06
452.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.46 58.86 27.41 36.32 48.24 52.34
Gas phase thermo for [CH2]OO[C]C[O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CsJOOC) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(452) SX(452) [Pt]COOC(=[Pt])CO[Pt] 88.06
453.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.24 66.82 32.72 42.98 56.74 61.97
Gas phase thermo for [O]C[C]OC(=O)C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3)) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(453) SX(453) O=C(CO[Pt])OC(=[Pt])CO[Pt] 116.07
454.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.55 64.93 32.61 44.31 57.87 62.05
Gas phase thermo for [O]C[C]OOC[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(CCOJ) +
radical(CH2_triplet) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(454) SX(454) O=C([Pt])COOC(=[Pt])CO[Pt] 116.07
455.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.35 42.48 20.00 27.04 33.41 37.64
Gas phase thermo for [CH2]C([O])=C=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)HHH) +
group(Cds-(Cdd-O2d)CsOs) + missing(Cdd-CdO2d) + radical(C=C(C)OJ) +
radical(C=C(O)CJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(455) SX(455) O=C([Pt])C(=O)C[Pt] 70.05
456.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.78 32.37 19.58 26.34 34.27 36.01
Gas phase thermo for O=C=CC=O from Thermo group additivity estimation:
missing(O2d-Cdd) + group(Cds-(Cdd-O2d)CsH) + group(Cds-O2d(Cds-Cds)H) +
missing(Cdd-CdO2d). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(456) SX(456) O=CC([Pt])C(=O)[Pt] 70.05
457.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.13 63.27 32.04 39.92 48.70 51.19
Gas phase thermo for [O]C(=O)C(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-OdCsH) +
radical(C=OC=OOJ) + radical(C=OCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(457) SX(457) O=C([Pt])CC(=O)C(=O)O[Pt] 114.06
458.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.01 65.98 31.38 38.78 47.14 50.43
Gas phase thermo for O=[C]CC(=O)O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-
OdCsOs) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(C=OCCJ=O) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(C-*R3)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(458) SX(458) O=C([Pt])CC(=O)OC(=O)[Pt] 114.06
459.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.90 60.53 30.41 39.01 49.79 54.78
Gas phase thermo for [O]CC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(459) SX(459) O=C([Pt])CC(=O)CO[Pt] 100.07
460.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.03 53.60 29.48 39.26 51.59 56.56
Gas phase thermo for [CH2]OC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(CsJOC(O)C) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(460) SX(460) O=C([Pt])CC(=O)OC[Pt] 100.07
461.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.58 72.25 33.80 42.90 54.06 58.86
Gas phase thermo for [O]C(O)C(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsCs) + group(Cds-OdCsH) +
radical(C=OCOJ) + radical(C=OCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(461) SX(461) O=C([Pt])CC(=O)C(O)O[Pt] 116.07
462.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.96 70.97 32.58 43.28 55.68 61.08
Gas phase thermo for O=[C]CC(=O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-OsOsHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(OCJO) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(462) SX(462) O=C([Pt])CC(=O)OC(O)[Pt] 116.07
463.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.91 79.73 38.72 50.39 66.56 73.38
Gas phase thermo for COC([O])C(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-OsHHH) + group(Cds-OdCsCs) +
group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=OCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(463) SX(463) COC(O[Pt])C(=O)CC(=O)[Pt] 130.10
464.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-161.30 78.45 37.50 50.81 68.16 75.64
Gas phase thermo for CO[CH]OC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
radical(OCJO) + radical(C=OCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*RO))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(464) SX(464) COC([Pt])OC(=O)CC(=O)[Pt] 130.10
465.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.59 43.86 24.06 30.07 36.36 39.26
Gas phase thermo for O=[C]C[C]O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(465) SX(465) O=C([Pt])CC(O)=[Pt] 71.05
466.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.82 47.23 27.39 34.63 41.53 44.40
Gas phase thermo for O=[C]C[C]OO from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(466) SX(466) O=C([Pt])CC(=[Pt])OO 87.05
467.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.10 57.03 28.50 35.51 43.33 46.41
Gas phase thermo for O=[C]CC(=O)[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCCJ=O) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(467) SX(467) O=C([Pt])CC(=O)C(=O)[Pt] 98.06
468.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.05 36.47 27.61 31.98 38.80 41.11
Gas phase thermo for [C-]=[O+]C(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-
CdsCsCs) + group(Cds-OdCsH) + group(CsJ2_singlet-CsH) + radical(C=OCCJ=O) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(C#*OR)) Binding energy corrected
by LSR (1.00C) from Pt111
 SX(468) SX(468) O=C([Pt])CC(=O)OC#[Pt] 98.06
469.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.56 57.63 28.87 37.29 47.41 51.30
Gas phase thermo for [CH]OC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(C=OCCJ=O) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(C=*ROR)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(469) SX(469) O=C([Pt])CC(=O)OC=[Pt] 99.06
470.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.15 54.48 28.33 37.58 48.06 51.71
Gas phase thermo for O=[C]C[C]OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-
OdCsH) + group(Cds-OdOsH) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(470) SX(470) O=COC(=[Pt])CC(=O)[Pt] 99.06
471.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.17 58.25 30.53 43.69 55.86 59.33
Gas phase thermo for O=[C]C[C]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-
CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(471) SX(471) O=COOC(=[Pt])CC(=O)[Pt] 115.06
472.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.75 61.48 34.14 45.46 54.04 56.73
Gas phase thermo for O=[C]CC(=O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-OsOsHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(C=OCCJ=O) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*RO) + H298(adsorptionPt111(C=*R2)) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(472) SX(472) O=C([Pt])CC(=O)OC(O)=[Pt] 115.06
473.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.27 60.20 33.00 43.93 54.10 56.93
Gas phase thermo for O=[C]C[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsOs) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(473) SX(473) O=C([Pt])CC(=[Pt])OC(=O)O 115.06
474.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.99 56.23 30.65 41.80 55.17 60.15
Gas phase thermo for COO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CH2_triplet) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(474) SX(474) COOC(=[Pt])CC(=O)[Pt] 101.08
475.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.35 62.26 35.83 50.18 61.42 65.76
Gas phase thermo for O=[C]C[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(475) SX(475) O=C([Pt])CC(=[Pt])OOCO 117.08
476.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.13 48.00 28.14 35.75 43.46 46.58
Gas phase thermo for O=[C]CC(=O)[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCCJ=O) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(476) SX(476) O=C([Pt])CC(=O)C(=[Pt])O[Pt] 98.06
477.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.37 62.48 28.29 34.64 42.22 44.31
Gas phase thermo for [C-]=[O+]O[C]C[C]=O from Thermo group additivity
estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) +
group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(CCCJ=O) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.50C) from Pt111
 SX(477) SX(477) O=C([Pt])CC(=[Pt])OOC#[Pt] 98.06
478.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.62 72.54 33.79 40.91 54.39 58.00
Gas phase thermo for [O]C(O)O[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-OsOsOsH) + group(Cds-OdCsH) + radical(OCOJ) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(478) SX(478) O=C([Pt])CC(=[Pt])OC(O)O[Pt] 116.07
479.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.99 75.84 36.68 47.06 57.23 60.73
Gas phase thermo for O=[C]C[C]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(OCJO) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(479) SX(479) O=C([Pt])CC(=[Pt])OOC(O)[Pt] 116.07
480.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.01 50.45 29.53 38.34 48.08 51.94
Gas phase thermo for O=[C]CC(=O)C=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCCJ=O). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(480) SX(480) O=C([Pt])CC(=O)C([Pt])O[Pt] 99.06
481.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.59 56.69 30.40 39.70 48.34 50.74
Gas phase thermo for [CH]OO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CH2_triplet) + radical(CCCJ=O) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (1.25C) from Pt111
 SX(481) SX(481) O=C([Pt])CC(=[Pt])OOC=[Pt] 99.06
482.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.29 57.36 34.24 45.77 55.44 59.25
Gas phase thermo for O=[C]C[C]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(CH2_triplet) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(482) SX(482) O=C([Pt])CC(=[Pt])OCO 101.08
483.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.04 57.55 31.38 41.42 52.01 55.83
Gas phase thermo for [O]CO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(OCOJ) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(483) SX(483) O=C([Pt])CC(=[Pt])OCO[Pt] 100.07
484.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.90 65.39 31.09 41.10 52.68 56.81
Gas phase thermo for [CH2]OO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CsJOOC) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(484) SX(484) O=C([Pt])CC(=[Pt])OOC[Pt] 100.07
485.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.38 73.25 37.47 47.84 61.81 66.83
Gas phase thermo for [O]C[C]OC(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + radical(CCOJ) + radical(CH2_triplet) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(485) SX(485) O=C([Pt])CC(=O)OC(=[Pt])CO[Pt] 128.08
486.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.67 73.34 36.41 47.78 61.17 66.48
Gas phase thermo for [O]CC(=O)O[C]C[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-
OdCsH) + radical(C=OCOJ) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(C-*RO)) + H298(adsorptionPt111(O-*CR3)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(486) SX(486) O=C([Pt])CC(=[Pt])OC(=O)CO[Pt] 128.08
487.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.98 71.46 36.33 49.05 62.34 66.54
Gas phase thermo for O=[C]C[C]OOC[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdCsH) +
radical(CH2_triplet) + radical(CCCJ=O) + radical(CsCJ=O). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(C-*RO)) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(487) SX(487) O=C([Pt])COOC(=[Pt])CC(=O)[Pt] 128.08
488.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.81 79.77 41.16 52.62 66.24 71.33
Gas phase thermo for O=[C]C[C]OC(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH)
+ group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
group(Cds-OdCsH) + radical(CH2_triplet) + radical(C=OCCJ=O) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(488) SX(488) O=C([Pt])CC(=O)OC(=[Pt])CC(=O)[Pt] 140.09
489.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.14 69.87 16.77 23.56 30.21 32.60
Thermo library: DFT_QCI_thermo + radical(CsCJ=O)
 S(489) S(489) O=[C]CO 59.04
490.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.68 57.63 12.32 15.53 20.04 22.45
Thermo library: DFT_QCI_thermo
 C2H2O(490) C2H2O(490) C=C=O 42.04
491.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.15 66.58 15.91 19.85 24.74 27.12
Thermo library: DFT_QCI_thermo
 S(491) S(491) O=C=CO 58.04
492.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.94 35.07 16.12 23.92 33.86 37.52
Gas phase thermo for CH2COOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(492) SX(492) O=C(O)C[Pt] 59.04
493.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.36 27.69 18.19 26.36 34.69 37.74
Gas phase thermo for O=C[CH]O from Thermo library: DFT_QCI_thermo +
radical(OCJC=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111
 SX(493) SX(493) O=CC(O)[Pt] 59.04
494.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.70 33.44 16.46 21.63 26.69 29.26
Gas phase thermo for hydroxyketene from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR2NR)*) Binding energy corrected by LSR () from Pt111
 SX(494) SX(494) O=C=CO.[Pt] 58.04
495.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.12 59.22 28.55 37.35 46.63 49.64
Gas phase thermo for [O]C(=O)C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(495) SX(495) O=C(CO)C(=O)O[Pt] 103.05
496.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.00 63.09 26.39 35.30 45.64 49.70
Gas phase thermo for O=[C]OC(=O)CO from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsOs) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(496) SX(496) O=C([Pt])OC(=O)CO 103.05
497.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.90 49.76 27.95 36.92 48.41 53.89
Gas phase thermo for [O]CC(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + radical(C=OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(497) SX(497) O=C(CO)CO[Pt] 89.07
498.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.02 46.55 26.36 36.95 50.62 55.74
Gas phase thermo for [CH2]OC(=O)CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsHHH) + group(Cds-OdCsOs) + radical(CsJOC(O)C). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected
by LSR (0.25C) from Pt111
 SX(498) SX(498) O=C(CO)OC[Pt] 89.07
499.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-163.57 68.20 30.33 40.29 52.01 57.30
Gas phase thermo for [O]C(O)C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + radical(C=OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(499) SX(499) O=C(CO)C(O)O[Pt] 105.07
500.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-165.96 63.92 29.44 41.01 54.60 60.30
Gas phase thermo for O=C(CO)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsOs) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(500) SX(500) O=C(CO)OC(O)[Pt] 105.07
501.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-157.90 75.67 35.24 47.83 64.47 71.86
Gas phase thermo for COC([O])C(=O)CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsCs) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(501) SX(501) COC(O[Pt])C(=O)CO 119.10
502.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.29 71.40 34.35 48.50 67.20 74.78
Gas phase thermo for CO[CH]OC(=O)CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(502) SX(502) COC([Pt])OC(=O)CO 119.10
503.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.96 36.42 22.34 28.64 35.29 38.52
Gas phase thermo for O[C]CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(503) SX(503) OCC(O)=[Pt] 60.05
504.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.01 39.89 24.18 32.83 41.40 44.80
Gas phase thermo for OC[C]OO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsOsHH) + group(Cs-
CsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(504) SX(504) OCC(=[Pt])OO 76.05
505.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.10 49.98 25.32 33.35 42.15 45.67
Gas phase thermo for O=[C]C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)H) + radical(CCCJ=O). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*RO) Binding energy corrected by
LSR (0.25C) from Pt111
 SX(505) SX(505) O=C([Pt])C(=O)CO 87.05
506.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.06 22.56 24.88 30.26 37.60 40.37
Gas phase thermo for [C-]=[O+]C(=O)CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsCsCs)
+ group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(506) SX(506) O=C(CO)OC#[Pt] 87.05
507.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.42 84.88 24.25 32.39 42.83 47.04
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H)
 S(507) S(507) O=CC(=O)CO 88.06
508.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.55 47.72 25.91 35.26 46.60 50.69
Gas phase thermo for [CH]OC(=O)CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsHHH) + group(Cds-OdCsOs) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(508) SX(508) O=C(CO)OC=[Pt] 88.06
509.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.53 47.04 26.65 36.08 47.13 50.92
Gas phase thermo for O=CO[C]CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cds-OdOsH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(509) SX(509) O=COC(=[Pt])CO 88.06
510.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.51 56.05 25.64 34.22 44.79 49.04
Gas phase thermo for O=CC(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)H). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from
Pt111
 SX(510) SX(510) O=CC(=O)CO.[Pt] 88.06
511.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.99 96.85 26.20 34.84 45.62 50.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-OdOsH)
 S(511) S(511) O=COC(=O)CO 104.06
512.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.55 50.82 28.80 42.31 54.71 58.64
Gas phase thermo for O=COO[C]CO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cds-OdOsH) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C) from Pt111
 SX(512) SX(512) O=COOC(=[Pt])CO 104.06
513.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-170.08 68.02 27.59 36.66 47.59 52.05
Gas phase thermo for O=COC(=O)CO from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsOs) + group(Cds-OdOsH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR
() from Pt111
 SX(513) SX(513) O=COC(=O)CO.[Pt] 104.06
514.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.75 90.67 28.17 37.58 48.89 52.95
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s)
 S(514) S(514) O=C(O)C(=O)CO 104.06
515.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.75 48.61 28.31 42.13 51.85 55.97
Gas phase thermo for O=C(CO)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsOs) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(515) SX(515) O=C(CO)OC(O)=[Pt] 104.06
516.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.64 52.76 31.30 42.48 53.03 56.20
Gas phase thermo for O=C(O)O[C]CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdOsOs) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(516) SX(516) O=C(O)OC(=[Pt])CO 104.06
517.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-170.84 61.84 29.56 39.40 50.86 54.96
Gas phase thermo for O=C(O)C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 SX(517) SX(517) O=C(O)C(=O)CO.[Pt] 104.06
518.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.16 51.63 24.00 33.10 45.91 51.68
Gas phase thermo for CC(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-
OdCsCs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(518) SX(518) CC(=O)CO.[Pt] 74.08
519.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.96 87.02 24.57 34.50 49.66 56.26
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
 S(519) S(519) COC(=O)CO 90.08
520.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.36 48.80 28.99 40.31 54.20 59.40
Gas phase thermo for COO[C]CO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C) from Pt111
 SX(520) SX(520) COOC(=[Pt])CO 90.08
521.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.05 58.19 25.93 36.33 51.64 58.21
Gas phase thermo for COC(=O)CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsHHH) + group(Cds-OdCsOs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from
Pt111
 SX(521) SX(521) COC(=O)CO.[Pt] 90.08
522.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.12 59.54 28.76 38.75 50.90 56.49
Gas phase thermo for O=C(CO)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected
by LSR () from Pt111
 SX(522) SX(522) O=C(CO)CO.[Pt] 90.08
523.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-177.32 93.04 29.69 42.95 55.80 61.83
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsOs)
 S(523) S(523) O=C(CO)OCO 106.08
524.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.72 54.83 34.10 48.80 60.28 65.06
Gas phase thermo for OC[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C) from Pt111
 SX(524) SX(524) OCOOC(=[Pt])CO 106.08
525.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-188.41 64.21 31.07 44.78 57.77 63.84
Gas phase thermo for O=C(CO)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(525) SX(525) O=C(CO)OCO.[Pt] 106.08
526.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.12 40.95 24.98 33.53 42.30 45.83
Gas phase thermo for O=[C]C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)H) + radical(CCCJ=O). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(526) SX(526) O=C(CO)C(=[Pt])O[Pt] 87.05
527.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.75 55.04 26.57 33.29 41.07 43.63
Gas phase thermo for [C-]=[O+]O[C]CO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CH2_triplet) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(C#*R)) Binding energy corrected by
LSR (1.25C) from Pt111
 SX(527) SX(527) OCC(=[Pt])OOC#[Pt] 87.05
528.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.00 65.10 32.05 39.53 53.25 57.30
Gas phase thermo for [O]C(O)O[C]CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsOsH) + radical(OCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(528) SX(528) OCC(=[Pt])OC(O)O[Pt] 105.07
529.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.36 68.41 34.94 45.67 56.12 60.01
Gas phase thermo for O[CH]OO[C]CO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsHH) + radical(OCJO) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(529) SX(529) OCC(=[Pt])OOC(O)[Pt] 105.07
530.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.01 43.40 26.39 36.07 47.01 51.16
Gas phase thermo for O=CC(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)H). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(530) SX(530) O=C(CO)C([Pt])O[Pt] 88.06
531.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.21 49.25 28.72 38.21 47.39 49.97
Gas phase thermo for [CH]OO[C]CO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C=*R2)) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(531) SX(531) OCC(=[Pt])OOC=[Pt] 88.06
532.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.03 88.37 27.37 36.93 48.94 54.48
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs)
 S(532) S(532) O=C(CO)CO 90.08
533.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.66 49.93 32.61 44.27 54.50 58.42
Gas phase thermo for OC[C]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-
CsOsHH) + group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(533) SX(533) OCOC(=[Pt])CO 90.08
534.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.42 50.12 29.69 39.94 51.04 55.06
Gas phase thermo for [O]CO[C]CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-
CsOsHH) + group(Cs-OsOsHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(534) SX(534) OCC(=[Pt])OCO[Pt] 89.07
535.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.27 57.95 29.36 39.65 51.67 56.03
Gas phase thermo for [CH2]OO[C]CO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CsJOOC) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(535) SX(535) OCC(=[Pt])OOC[Pt] 89.07
536.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.37 66.19 34.27 45.79 60.49 66.20
Gas phase thermo for [O]C[C]OC(=O)CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(CCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(536) SX(536) O=C(CO)OC(=[Pt])CO[Pt] 117.08
537.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.05 65.91 34.66 46.41 60.05 65.75
Gas phase thermo for [O]CC(=O)O[C]CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(537) SX(537) O=C(CO[Pt])OC(=[Pt])CO 117.08
538.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.35 64.02 34.67 47.54 61.41 65.76
Gas phase thermo for O=[C]COO[C]CO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) +
radical(CH2_triplet) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(538) SX(538) O=C([Pt])COOC(=[Pt])CO 117.08
539.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.80 72.72 37.95 50.56 64.94 70.67
Gas phase thermo for O=[C]C[C]OC(=O)CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-
CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(539) SX(539) O=C([Pt])CC(=[Pt])OC(=O)CO 129.09
540.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.19 72.34 39.43 51.26 65.10 70.65
Gas phase thermo for O=[C]CC(=O)O[C]CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + radical(CH2_triplet) + radical(C=OCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(540) SX(540) O=C([Pt])CC(=O)OC(=[Pt])CO 129.09
541.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.75 101.23 34.37 46.02 59.92 65.80
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)Cs)
 S(541) S(541) O=C(CO)C(=O)CO 118.09
542.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.18 65.29 36.22 49.13 63.88 69.91
Gas phase thermo for O=C(CO)O[C]CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(542) SX(542) O=C(CO)OC(=[Pt])CO 118.09
543.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-157.84 72.40 35.75 47.84 61.90 67.80
Gas phase thermo for O=C(CO)C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(543) SX(543) O=C(CO)C(=O)CO.[Pt] 118.09
544.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.90 67.19 13.83 17.08 21.58 23.43
Thermo library: DFT_QCI_thermo
 OCHCO(544) OCHCO(544) O=[C]C=O 57.03
545.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.13 56.91 25.98 31.91 38.27 39.98
Gas phase thermo for [O]C(=O)C(=O)C=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(545) SX(545) O=CC(=O)C(=O)O[Pt] 101.04
546.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.67 58.19 24.09 31.35 39.42 41.72
Gas phase thermo for O=[C]OC(=O)C=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)H) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(546) SX(546) O=CC(=O)OC(=O)[Pt] 101.04
547.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.29 44.89 24.86 32.34 42.33 46.44
Gas phase thermo for [O]CC(=O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(547) SX(547) O=CC(=O)CO[Pt] 87.05
548.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.69 41.65 24.07 32.94 44.52 47.73
Gas phase thermo for [CH2]OC(=O)C=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)H) + radical(CsJOC(O)C). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected
by LSR (0.25C) from Pt111
 SX(548) SX(548) O=CC(=O)OC[Pt] 87.05
549.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.96 63.34 27.23 35.75 45.92 49.86
Gas phase thermo for [O]C(O)C(=O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-O2d(Cds-O2d)Cs)
+ group(Cds-O2d(Cds-O2d)H) + radical(C=OCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(549) SX(549) O=CC(=O)C(O)O[Pt] 103.05
550.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-140.62 59.02 27.17 36.98 48.57 52.24
Gas phase thermo for O=CC(=O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(550) SX(550) O=CC(=O)OC(O)[Pt] 103.05
551.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.30 70.81 32.15 43.25 58.40 64.42
Gas phase thermo for COC([O])C(=O)C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(551) SX(551) COC(O[Pt])C(=O)C=O 117.08
552.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.96 66.49 32.00 44.57 60.98 66.78
Gas phase thermo for CO[CH]OC(=O)C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(552) SX(552) COC([Pt])OC(=O)C=O 117.08
553.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.93 37.56 14.61 20.85 29.01 31.40
Gas phase thermo for [O]C=[C]O from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(553) SX(553) O=CC(O)=[Pt] 58.04
554.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.52 40.23 19.06 27.38 34.02 37.13
Gas phase thermo for [O]C=[C]OO from Thermo group additivity estimation:
group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-OsH) + group(Cds-
CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C) from Pt111
 SX(554) SX(554) O=CC(=[Pt])OO 74.04
555.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.54 41.00 21.85 28.59 36.48 39.30
Gas phase thermo for O=[C]C(=O)C=O from Thermo group additivity estimation:
group(Cds-O2d(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OCJ=O). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*RO) Binding energy corrected by
LSR (0.25C) from Pt111
 SX(555) SX(555) O=CC(=O)C(=O)[Pt] 85.04
556.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.22 18.65 21.08 24.92 30.90 32.43
Gas phase thermo for [C-]=[O+]C(=O)C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cds-CdsCsCs) + group(Cds-O2d(Cds-O2d)H) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(556) SX(556) O=CC(=O)OC#[Pt] 85.04
557.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.44 81.20 21.67 26.98 34.42 37.41
Thermo group additivity estimation: group(Cds-O2d(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)H)
 S(557) S(557) O=CC(=O)C=O 86.05
558.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.22 42.81 23.56 31.32 40.38 42.68
Gas phase thermo for [CH]OC(=O)C=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)H) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by
LSR (0.50C) from Pt111
 SX(558) SX(558) O=CC(=O)OC=[Pt] 86.05
559.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.69 44.06 24.03 33.25 40.88 43.58
Gas phase thermo for [O]C=[C]OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + group(Cds-OdOsH) + radical(C=COJ) + radical(C=CJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(559) SX(559) O=COC(=[Pt])C=O 86.05
560.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.34 60.29 23.56 29.00 36.49 39.41
Gas phase thermo for O=CC(=O)C=O from Thermo group additivity estimation:
group(Cds-O2d(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)H). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR2O)*) Binding energy corrected by LSR () from
Pt111
 SX(560) SX(560) O=CC(=O)C=O.[Pt] 86.05
561.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.65 91.95 23.96 30.78 39.51 42.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + group(Cds-OdOsH)
 S(561) S(561) O=COC(=O)C=O 102.05
562.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.06 51.15 23.68 36.87 47.34 50.97
Gas phase thermo for [O]C=[C]OOC=O from Thermo group additivity estimation:
group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-Cd)H) +
group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-OdOsH) + radical(C=COJ) +
radical(C=CJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(562) SX(562) O=COOC(=[Pt])C=O 102.05
563.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.55 71.04 25.88 32.72 41.60 44.03
Gas phase thermo for O=COC(=O)C=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)H) + group(Cds-OdOsH). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111((CR2O)*) Binding energy corrected
by LSR () from Pt111
 SX(563) SX(563) O=COC(=O)C=O.[Pt] 102.05
564.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.77 88.36 25.60 32.12 40.53 43.30
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)H)
 S(564) S(564) O=CC(=O)C(=O)O 102.05
565.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.41 43.71 26.05 38.07 45.78 47.92
Gas phase thermo for O=CC(=O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(565) SX(565) O=CC(=O)OC(O)=[Pt] 102.05
566.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.81 49.78 28.67 39.68 46.79 48.86
Gas phase thermo for [O]C=[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H) +
group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-OdOsOs) + radical(C=COJ) +
radical(C=CJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(566) SX(566) O=CC(=[Pt])OC(=O)O 102.05
567.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.67 67.45 27.49 34.14 42.60 45.29
Gas phase thermo for O=CC(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR2O)*) Binding energy
corrected by LSR () from Pt111
 SX(567) SX(567) O=CC(=O)C(=O)O.[Pt] 102.05
568.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.86 68.67 21.35 28.85 39.82 44.22
Gas phase thermo for CC(=O)C=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(568) SX(568) CC(=O)C=O.[Pt] 72.06
569.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.87 49.14 23.85 34.90 46.69 51.77
Gas phase thermo for COO[C]=C[O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-
OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) +
radical(C=CJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(569) SX(569) COOC(=[Pt])C=O 88.06
570.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.71 53.28 23.54 32.36 45.48 50.21
Gas phase thermo for COC(=O)C=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)H). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from
Pt111
 SX(570) SX(570) COC(=O)C=O.[Pt] 88.06
571.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.98 88.14 27.42 38.89 49.74 53.78
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 S(571) S(571) O=CC(=O)OCO 104.06
572.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.23 55.16 28.99 43.35 52.93 57.38
Gas phase thermo for [O]C=[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H)
+ group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) +
radical(C=CJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(572) SX(572) O=CC(=[Pt])OOCO 104.06
573.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.38 81.22 29.38 40.92 51.82 55.77
Gas phase thermo for O=CC(=O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR4)*) Binding energy
corrected by LSR () from Pt111
 SX(573) SX(573) O=CC(=O)OCO.[Pt] 104.06
574.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.56 31.97 21.54 28.73 36.70 39.44
Gas phase thermo for O=[C]C(=O)C=O from Thermo group additivity estimation:
group(Cds-O2d(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OCJ=O). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(574) SX(574) O=CC(=O)C(=[Pt])O[Pt] 85.04
575.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.29 53.80 21.88 28.32 34.69 36.80
Gas phase thermo for [C-]=[O+]O[C]=C[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-CsCs) +
group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(CsJ2_singlet-CsH) + radical(C=COJ)
+ radical(C=CJO) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C#*R))
Binding energy corrected by LSR (1.25C) from Pt111
 SX(575) SX(575) O=CC(=[Pt])OOC#[Pt] 85.04
576.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.59 59.15 28.47 37.47 47.87 51.30
Gas phase thermo for [O]C=[C]OC([O])O from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(Cs-OsOsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(OCOJ) +
radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(576) SX(576) O=CC(=[Pt])OC(O)O[Pt] 103.05
577.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.87 68.74 29.95 39.99 49.08 52.21
Gas phase thermo for [O]C=[C]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H)
+ group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) +
radical(OCJO) + radical(C=CJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(577) SX(577) O=CC(=[Pt])OOC(O)[Pt] 103.05
578.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.02 39.72 23.74 30.78 38.49 41.57
Gas phase thermo for O=CC(=O)C=O from Thermo group additivity estimation:
group(Cds-O2d(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)H). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(578) SX(578) O=CC(=O)C([Pt])O[Pt] 86.05
579.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
6.70 49.59 23.60 32.77 39.94 42.32
Gas phase thermo for [CH]OO[C]=C[O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-
OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C=*R2)) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(579) SX(579) O=CC(=[Pt])OOC=[Pt] 86.05
580.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.26 43.97 28.84 42.40 48.71 52.61
Gas phase thermo for [O]C=[C]OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH)
+ group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(580) SX(580) O=CC(=[Pt])OCO 88.06
581.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.01 44.17 26.13 37.77 45.62 49.04
Gas phase thermo for [O]C=[C]OC[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH)
+ group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(OCOJ) + radical(C=COJ) +
radical(C=CJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(581) SX(581) O=CC(=[Pt])OCO[Pt] 87.05
582.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.78 58.29 24.29 34.12 44.35 48.34
Gas phase thermo for [CH2]OO[C]=C[O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-
OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) +
radical(CsJOOC) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(582) SX(582) O=CC(=[Pt])OOC[Pt] 87.05
583.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.04 61.29 32.07 41.62 54.43 58.14
Gas phase thermo for [O]C[C]OC(=O)C=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(CCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(583) SX(583) O=CC(=O)OC(=[Pt])CO[Pt] 115.06
584.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.21 62.92 32.16 43.35 54.22 58.25
Gas phase thermo for [O]C=[C]OC(=O)C[O] from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + group(Cds-
CdsOsH) + radical(C=OCOJ) + radical(C=COJ) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(584) SX(584) O=CC(=[Pt])OC(=O)CO[Pt] 115.06
585.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.86 64.36 29.55 42.09 53.94 58.12
Gas phase thermo for [O]C=[C]OOC[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-
OdCsH) + radical(C=COJ) + radical(C=CJO) + radical(CsCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(585) SX(585) O=CC(=[Pt])OOCC(=O)[Pt] 115.06
586.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.47 67.82 35.70 46.49 58.85 62.65
Gas phase thermo for O=[C]C[C]OC(=O)C=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-OdCsH) + group(Cds-O2d(Cds-O2d)H) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(586) SX(586) O=CC(=O)OC(=[Pt])CC(=O)[Pt] 127.07
587.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.35 69.35 36.81 48.40 59.01 63.23
Gas phase thermo for [O]C=[C]OC(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) +
group(Cds-OdCsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(587) SX(587) O=CC(=[Pt])OC(=O)CC(=O)[Pt] 127.07
588.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.77 100.30 31.79 40.58 51.57 56.13
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)H)
 S(588) S(588) O=CC(=O)C(=O)CO 116.07
589.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.84 60.38 33.95 45.14 57.71 61.93
Gas phase thermo for O=CC(=O)O[C]CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(589) SX(589) O=CC(=O)OC(=[Pt])CO 116.07
590.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.35 62.30 33.65 46.19 57.82 62.50
Gas phase thermo for [O]C=[C]OC(=O)CO from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(590) SX(590) O=CC(=[Pt])OC(=O)CO 116.07
591.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.86 71.47 33.17 42.40 53.54 58.14
Gas phase thermo for O=CC(=O)C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)H). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(591) SX(591) O=CC(=O)C(=O)CO.[Pt] 116.07
592.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.78 96.61 29.18 35.19 43.20 46.48
Thermo group additivity estimation: group(Cds-O2d(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)H)
 S(592) S(592) O=CC(=O)C(=O)C=O 114.06
593.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.01 57.40 31.42 42.09 51.89 54.41
Gas phase thermo for [O]C=[C]OC(=O)C=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-O2d)H) +
radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(593) SX(593) O=CC(=O)OC(=[Pt])C=O 114.06
594.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.68 75.70 31.07 37.21 45.26 48.48
Gas phase thermo for O=CC(=O)C(=O)C=O from Thermo group additivity estimation:
group(Cds-O2d(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)H). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR2O)*) Binding energy
corrected by LSR () from Pt111
 SX(594) SX(594) O=CC(=O)C(=O)C=O.[Pt] 114.06
595.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.62 51.93 24.48 34.32 50.35 57.45
Gas phase thermo for COC(C)[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(595) SX(595) COC(C)O[Pt] 75.09
596.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.41 48.63 25.36 35.59 51.03 57.97
Gas phase thermo for CO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(596) SX(596) COC([Pt])OC 75.09
597.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.43 -39.51 14.38 17.77 20.55 20.07
Gas phase thermo for [C-]=[O+]C from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(597) SX(597) COC#[Pt] 43.04
598.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.86 27.23 19.30 29.22 35.70 39.13
Gas phase thermo for CO[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(598) SX(598) COC(O)=[Pt] 60.05
599.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.03 39.40 14.08 20.56 31.82 37.36
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR () from Pt111
 C2H6X(599) C2H6X(599) CC.[Pt] 30.07
600.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.92 63.86 15.73 22.01 33.57 39.31
Thermo library: DFT_QCI_thermo
 DME(600) DME(600) COC 46.07
601.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.42 66.77 15.65 22.50 33.51 39.25
Thermo library: DFT_QCI_thermo
 C2H6O(601) C2H6O(601) CCO 46.07
602.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.49 44.80 25.28 32.77 44.42 49.28
Gas phase thermo for CO[C]C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(602) SX(602) COC(=[Pt])CO[Pt] 73.07
603.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.92 51.33 28.98 37.58 48.85 53.80
Gas phase thermo for CO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(603) SX(603) COC(=[Pt])CC(=O)[Pt] 85.08
604.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.07 80.46 22.60 31.30 43.91 49.68
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs)
 S(604) S(604) CC(=O)CO 74.08
605.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.30 43.90 27.23 36.21 47.72 53.08
Gas phase thermo for CO[C]CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(605) SX(605) COC(=[Pt])CO 74.08
606.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.46 75.59 19.51 26.73 37.85 42.23
Thermo group additivity estimation: group(Cs-(Cds-O2d)HHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H)
 S(606) S(606) CC(=O)C=O 72.06
607.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.89 37.95 23.70 33.96 42.45 47.00
Gas phase thermo for CO[C]=C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-
CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(607) SX(607) COC(=[Pt])C=O 72.06
608.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.15 54.85 12.72 18.32 28.91 34.52
Thermo library: thermo_DFT_CCSDTF12_BAC
 C2H6(608) C2H6(608) CC 30.07
609.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.98 41.57 17.41 21.97 27.69 30.16
Gas phase thermo for [CH2]C[C]=O from Thermo group additivity estimation:
group(Cs-CsCsHH) + group(Cds-OdCsH) + group(CsJ2_singlet-CsH) + radical(CCCJ=O)
+ radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(C#*CR3)) Binding energy corrected
by LSR (1.00C) from Pt111
 SX(609) SX(609) O=C([Pt])CC#[Pt] 54.05
610.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.37 29.29 21.64 28.28 34.26 37.57
Gas phase thermo for [CH2]C([O])=C=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)HHH) +
group(Cds-(Cdd-O2d)CsOs) + missing(Cdd-CdO2d) + radical(C=C(C)OJ) +
radical(C=C(O)CJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R3)) Binding energy corrected
by LSR (0.75C+0.50O) from Pt111
 SX(610) SX(610) O=C(C[Pt])C(=[Pt])O[Pt] 70.05
611.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.44 32.37 19.58 26.34 34.27 36.01
Gas phase thermo for O=C=CC=O from Thermo group additivity estimation:
missing(O2d-Cdd) + group(Cds-(Cdd-O2d)CsH) + group(Cds-O2d(Cds-Cds)H) +
missing(Cdd-CdO2d). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(611) SX(611) O=CC([Pt])C(=[Pt])O[Pt] 70.05
612.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.97 27.65 18.15 23.95 30.17 31.08
Gas phase thermo for O=[C]C=C=O from Thermo group additivity estimation:
missing(O2d-Cdd) + group(Cds-(Cdd-O2d)CsH) + group(Cds-O2d(Cds-Cds)H) +
missing(Cdd-CdO2d) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*RO))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(612) SX(612) O=C([Pt])C=C([Pt])O[Pt] 69.04
613.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.10 32.20 22.60 27.73 32.95 35.63
Gas phase thermo for O=[C]C[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsH) + group(Cds-OdCsH) +
radical(C=OCCJ=O) + radical(C=OCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*RO-*))
Binding energy corrected by LSR (1.00C+1.00O) from Pt111
 SX(613) SX(613) [Pt]OC(=[Pt])CC(=[Pt])O[Pt] 70.05
614.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.15 54.24 31.68 40.18 48.82 51.38
Gas phase thermo for [O]C(=O)C(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-OdCsH) +
radical(C=OC=OOJ) + radical(C=OCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.50C+1.00O) from Pt111
 SX(614) SX(614) O=C(CC(=[Pt])O[Pt])C(=O)O[Pt] 114.06
615.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.08 60.25 30.93 40.15 49.01 51.85
Gas phase thermo for [O]C(=O)O[C]C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(615) SX(615) O=C([Pt])CC(=[Pt])OC(=O)O[Pt] 114.06
616.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.03 56.95 31.02 38.99 47.28 50.60
Gas phase thermo for O=[C]CC(=O)O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-
OdCsOs) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(C=OCCJ=O) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R3)) Binding energy corrected
by LSR (0.75C+0.50O) from Pt111
 SX(616) SX(616) O=C([Pt])OC(=O)CC(=[Pt])O[Pt] 114.06
617.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.19 57.22 31.09 42.89 52.63 55.28
Gas phase thermo for O=[C]C[C]OO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-
CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(CH2_triplet) +
radical(CCCJ=O) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(617) SX(617) O=C([Pt])CC(=[Pt])OOC(=O)[Pt] 114.06
618.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.93 51.50 30.04 39.25 49.93 54.95
Gas phase thermo for [O]CC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(O-*CR3)) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 SX(618) SX(618) O=C(CO[Pt])CC(=[Pt])O[Pt] 100.07
619.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.05 48.78 29.67 39.91 51.85 56.56
Gas phase thermo for [CH2]OC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(CsJOC(O)C) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R2OR)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(619) SX(619) O=C(CC(=[Pt])O[Pt])OC[Pt] 100.07
620.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.60 63.22 33.45 43.13 54.20 59.04
Gas phase thermo for [O]C(O)C(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-
CsOsOsH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(C=OCOJ) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.50C+1.00O) from Pt111
 SX(620) SX(620) O=C(CC(=[Pt])O[Pt])C(O)O[Pt] 116.07
621.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-152.99 57.78 34.04 44.78 56.19 61.22
Gas phase thermo for O=[C]CC(=O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-OsOsHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(OCJO) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R3)) Binding energy corrected
by LSR (0.75C+0.50O) from Pt111
 SX(621) SX(621) O=C(CC(=[Pt])O[Pt])OC(O)[Pt] 116.07
622.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-144.94 70.70 38.39 50.63 66.70 73.59
Gas phase thermo for COC([O])C(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-OsHHH) + group(Cds-OdCsCs) +
group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=OCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(622) SX(622) COC(O[Pt])C(=O)CC(=[Pt])O[Pt] 130.10
623.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.96 80.01 38.70 48.40 66.89 72.52
Gas phase thermo for COC([O])O[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(OCOJ) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(C-*RO)) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(623) SX(623) COC(O[Pt])OC(=[Pt])CC(=O)[Pt] 130.10
624.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.32 65.26 38.95 52.31 68.66 75.77
Gas phase thermo for CO[CH]OC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
radical(OCJO) + radical(C=OCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(624) SX(624) COC([Pt])OC(=O)CC(=[Pt])O[Pt] 130.10
625.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.32 83.32 41.60 54.55 69.73 75.27
Gas phase thermo for CO[CH]OO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(OCJO) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C=*R2)) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(625) SX(625) COC([Pt])OOC(=[Pt])CC(=O)[Pt] 130.10
626.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.61 37.69 23.54 30.00 36.34 39.20
Gas phase thermo for O=[C]C[C]O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*ROR))
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(626) SX(626) OC(=[Pt])CC(=[Pt])O[Pt] 71.05
627.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.06 38.51 22.62 29.65 39.35 43.13
Gas phase thermo for [O]C(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + radical(CCOJ) + radical(C=OCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (0.50C+1.00O)
from Pt111
 SX(627) SX(627) O=C([Pt])CC([Pt])(O[Pt])O[Pt] 86.05
628.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.90 38.51 22.62 29.65 39.35 43.13
Gas phase thermo for [O]C(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + radical(CCOJ) + radical(C=OCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(628) SX(628) O=C(CC(=[Pt])O[Pt])O[Pt] 86.05
629.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.34 47.45 25.38 31.05 36.63 39.30
Gas phase thermo for [O]O[C]C[C]=O from Thermo library: DFT_QCI_thermo +
radical(ROOJ) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(C-*RO)) + H298(adsorptionPt111(O-*OR)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(629) SX(629) O=C([Pt])CC(=[Pt])OO[Pt] 86.05
630.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-187.61 38.97 24.62 32.93 42.83 46.82
Gas phase thermo for O=[C]CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + radical(C=OCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*RO))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(630) SX(630) O=C([Pt])CC(O)([Pt])O[Pt] 87.05
631.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.85 44.01 29.58 36.16 42.36 44.71
Gas phase thermo for O=[C]C[C]OO from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*R2))
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(631) SX(631) OOC(=[Pt])CC(=[Pt])O[Pt] 87.05
632.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.46 44.54 22.89 30.59 39.04 42.58
Gas phase thermo for O=[C]C[C]=C=O from Thermo group additivity estimation:
missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)CsHH) + group(Cds-(Cdd-O2d)CsH) +
group(Cds-OdCsH) + missing(Cdd-CdO2d) + radical(CCCJ=C=O) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(632) SX(632) O=C([Pt])CC(=[Pt])C(=O)[Pt] 82.06
633.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.09 52.46 28.73 36.18 43.85 46.87
Gas phase thermo for O=[C]CC(=O)[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCCJ=O) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) +
H298(adsorptionPt111(C-*R2C-*R2)) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 SX(633) SX(633) O=C([Pt])CC([Pt])(O[Pt])C(=O)[Pt] 98.06
634.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.13 48.00 28.14 35.75 43.46 46.58
Gas phase thermo for O=[C]CC(=O)[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCCJ=O) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(634) SX(634) O=C([Pt])C(=O)CC(=[Pt])O[Pt] 98.06
635.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.91 55.03 28.81 36.59 43.52 45.95
Gas phase thermo for O=[C]C[C]O[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-
OdCsH) + group(Cds-OdOsH) + radical(CH2_triplet) + radical(CCCJ=O) +
radical((O)CJOCC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(635) SX(635) O=C([Pt])CC(=[Pt])OC(=O)[Pt] 98.06
636.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
26.03 27.44 27.26 32.18 38.95 41.28
Gas phase thermo for [C-]=[O+]C(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-CsCs) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-
CdsCsCs) + group(Cds-OdCsH) + group(CsJ2_singlet-CsH) + radical(C=OCCJ=O) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C#*OR)) Binding energy corrected
by LSR (1.25C+0.50O) from Pt111
 SX(636) SX(636) O=C(CC(=[Pt])O[Pt])OC#[Pt] 98.06
637.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.05 48.42 26.47 35.39 44.52 46.09
Gas phase thermo for [O]C([O])=[C]C[C]=O from Thermo group additivity
estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) + group(Cds-CdsCsCs) +
group(Cds-OdCsH) + radical(C=COJ) + radical(C=COJ) + radical(Cds_S) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RCR3) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(637) SX(637) O=C([Pt])CC(=[Pt])C(=O)O[Pt] 98.06
638.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.07 38.63 22.13 30.68 38.91 41.81
Gas phase thermo for O=[C]CO[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-
OdOsH) + radical(CsCJ=O) + radical((O)CJOCC). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(638) SX(638) O=C([Pt])OCC(=[Pt])O[Pt] 86.05
639.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.01 50.45 29.53 38.34 48.08 51.94
Gas phase thermo for O=[C]CC(=O)C=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCCJ=O). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(639) SX(639) O=CC([Pt])(CC(=O)[Pt])O[Pt] 99.06
640.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.58 48.60 28.50 37.50 47.56 51.44
Gas phase thermo for [CH]OC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(C=OCCJ=O) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*ROR)) Binding energy
corrected by LSR (1.00C+0.50O) from Pt111
 SX(640) SX(640) O=C(CC(=[Pt])O[Pt])OC=[Pt] 99.06
641.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.17 48.31 27.84 37.44 48.16 51.60
Gas phase thermo for O=[C]C[C]OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-
OdCsH) + group(Cds-OdOsH) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C=*ROR)) Binding energy corrected by LSR (1.00C+0.50O) from
Pt111
 SX(641) SX(641) O=COC(=[Pt])CC(=[Pt])O[Pt] 99.06
642.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-209.84 57.98 30.45 39.87 50.46 54.68
Gas phase thermo for O=[C]CC(=O)OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-
OdCsOs) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(C=OCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(642) SX(642) O=COC([Pt])(CC(=O)[Pt])O[Pt] 115.06
643.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.20 55.03 32.72 45.25 56.70 59.65
Gas phase thermo for O=[C]C[C]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-
CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*R2)) Binding energy corrected
by LSR (1.00C+0.50O) from Pt111
 SX(643) SX(643) O=COOC(=[Pt])CC(=[Pt])O[Pt] 115.06
644.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.34 56.24 33.46 43.50 54.19 57.84
Gas phase thermo for O=[C]CC(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-OdCsH) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(644) SX(644) O=C([Pt])CC([Pt])(O[Pt])C(=O)O 115.06
645.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.78 52.45 33.88 45.56 54.35 56.80
Gas phase thermo for O=[C]CC(=O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-OsOsHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(C=OCCJ=O) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*R2)) Binding
energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(645) SX(645) O=C(CC(=[Pt])O[Pt])OC(O)=[Pt] 115.06
646.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.78 60.53 35.79 47.76 55.14 56.11
Gas phase thermo for O=[C]C[C]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(CH2_triplet) +
radical(CCCJ=O) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (1.25C) from Pt111
 SX(646) SX(646) O=C([Pt])CC(=[Pt])OOC(O)=[Pt] 115.06
647.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.29 54.03 32.54 43.79 54.20 56.84
Gas phase thermo for O=[C]C[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsOs) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*ROR)) Binding energy
corrected by LSR (1.00C+0.50O) from Pt111
 SX(647) SX(647) O=C(O)OC(=[Pt])CC(=[Pt])O[Pt] 115.06
648.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.33 61.82 30.11 38.34 49.91 54.60
Gas phase thermo for [O]C(O)[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cds-OdCsH) + radical(CCOJ) +
radical(CCJ2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RCR3) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(648) SX(648) O=C([Pt])CC(=[Pt])C(O)O[Pt] 100.07
649.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.41 50.59 25.59 33.46 44.35 49.07
Gas phase thermo for [O]C(O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) +
group(Cds-OdCsH) + radical(CCOJ) + radical(CCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(649) SX(649) OC(CC(=[Pt])O[Pt])O[Pt] 88.06
650.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.92 67.99 32.28 41.17 50.19 53.93
Gas phase thermo for O=[C]C[C]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(OCJO) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*ROR)) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(650) SX(650) O=C([Pt])CC(=[Pt])OC(O)[Pt] 100.07
651.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.09 44.57 27.58 36.83 46.13 49.97
Gas phase thermo for O=[C]CO[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) +
group(Cds-OdCsH) + radical(OCJO) + radical(CsCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(651) SX(651) OC([Pt])OCC(=[Pt])O[Pt] 88.06
652.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.12 51.56 26.33 33.67 45.28 50.44
Gas phase thermo for [O]C[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cds-OdCsH) + radical(CCOJ) + radical(CCJ2_triplet) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RCR3) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(652) SX(652) O=C([Pt])CC(=[Pt])CO[Pt] 84.07
653.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.21 40.33 21.81 28.78 39.73 44.90
Gas phase thermo for [O]CC[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) +
radical(CCOJ) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.50C+1.00O) from Pt111
 SX(653) SX(653) [Pt]OCCC(=[Pt])O[Pt] 72.06
654.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.64 52.20 27.32 35.29 44.98 49.36
Gas phase thermo for [CH2]O[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(CsJOCC) + radical(CH2_triplet) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C=*ROR)) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(654) SX(654) O=C([Pt])CC(=[Pt])OC[Pt] 84.07
655.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.81 37.15 21.35 30.14 40.57 45.32
Gas phase thermo for [CH2]OC[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(CsJOCC) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R2OR))
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(655) SX(655) [Pt]COCC(=[Pt])O[Pt] 72.06
656.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.66 46.03 27.81 37.30 49.07 54.59
Gas phase thermo for CC(=O)C[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) +
group(Cds-OdCsH) + radical(C=OCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(C-*RO))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(656) SX(656) CC([Pt])(CC(=O)[Pt])O[Pt] 85.08
657.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-182.81 48.15 28.74 39.61 54.38 60.85
Gas phase thermo for COC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(C=OCCJ=O). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(657) SX(657) COC([Pt])(CC(=O)[Pt])O[Pt] 101.08
658.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.01 53.01 32.83 43.44 55.83 60.57
Gas phase thermo for COO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CH2_triplet) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*R2)) Binding energy corrected
by LSR (1.00C+0.50O) from Pt111
 SX(658) SX(658) COOC(=[Pt])CC(=[Pt])O[Pt] 101.08
659.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.62 55.32 32.63 42.89 54.17 59.39
Gas phase thermo for O=[C]CC(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(C=OCCJ=O). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(659) SX(659) O=C([Pt])CC([Pt])(CO)O[Pt] 101.08
660.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-228.17 54.18 33.92 47.98 60.64 66.45
Gas phase thermo for O=[C]CC(=O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-OsOsHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(660) SX(660) O=C([Pt])CC([Pt])(O[Pt])OCO 117.08
661.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.37 59.04 38.15 51.55 62.55 65.97
Gas phase thermo for O=[C]C[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*R2)) Binding energy corrected
by LSR (1.00C+0.50O) from Pt111
 SX(661) SX(661) OCOOC(=[Pt])CC(=[Pt])O[Pt] 117.08
662.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.14 44.54 22.89 30.59 39.04 42.58
Gas phase thermo for O=[C]C[C]=C=O from Thermo group additivity estimation:
missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)CsHH) + group(Cds-(Cdd-O2d)CsH) +
group(Cds-OdCsH) + missing(Cdd-CdO2d) + radical(CCCJ=C=O) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) + H298(adsorptionPt111(C-*R2C-*R2)) Binding energy
corrected by LSR (1.25C+0.50O) from Pt111
 SX(662) SX(662) O=C([Pt])CC(=[Pt])C(=[Pt])O[Pt] 82.06
663.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
87.07 46.75 26.05 33.04 39.15 41.92
Gas phase thermo for C=C([O])C[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cd)HH) + group(Cd-CdCsOs) +
group(Cds-OdCsH) + group(CdJ2_singlet-Cds) + radical(C=C(C)OJ) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (1.25C+0.50O) from Pt111
 SX(663) SX(663) O=C([Pt])CC([Pt])(C#[Pt])O[Pt] 82.06
664.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.57 52.46 28.73 36.18 43.85 46.87
Gas phase thermo for O=[C]CC(=O)[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCCJ=O) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) +
H298(adsorptionPt111(C-*R2C-*R2)) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (1.00C+1.00O) from Pt111
 SX(664) SX(664) O=C([Pt])CC([Pt])(O[Pt])C(=[Pt])O[Pt] 98.06
665.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.15 48.00 28.14 35.75 43.46 46.58
Gas phase thermo for O=[C]CC(=O)[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCCJ=O) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C=*RO-*)) Binding energy corrected by LSR (1.00C+1.00O)
from Pt111
 SX(665) SX(665) O=C(CC(=[Pt])O[Pt])C(=[Pt])O[Pt] 98.06
666.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.30 48.86 28.30 36.50 43.53 45.88
Gas phase thermo for O=[C]C[C]O[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-
OdCsH) + group(Cds-OdOsH) + radical(CH2_triplet) + radical(CCCJ=O) +
radical((O)CJOCC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (1.25C+0.50O) from Pt111
 SX(666) SX(666) O=C([Pt])CC(=[Pt])OC(=[Pt])O[Pt] 98.06
667.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
31.15 44.63 27.21 35.51 44.47 47.97
Gas phase thermo for [C]OC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(C=OCCJ=O) + radical(CJ3).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (1.25C+0.50O) from Pt111
 SX(667) SX(667) O=C([Pt])CC([Pt])(O[Pt])OC#[Pt] 98.06
668.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
185.26 59.26 30.48 36.21 43.02 44.64
Gas phase thermo for [C-]=[O+]O[C]C[C]=O from Thermo group additivity
estimation: group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) +
group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(CCCJ=O) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (1.75C+0.50O) from Pt111
 SX(668) SX(668) [Pt]OC(=[Pt])CC(=[Pt])OOC#[Pt] 98.06
669.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.03 48.06 30.52 43.34 52.44 55.77
Gas phase thermo for [O]C(=CO)C[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) +
group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(C=C(C)OJ) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) + H298(adsorptionPt111(C-*R2C-*R2)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(669) SX(669) O=C([Pt])CC([Pt])(O[Pt])C(O)[Pt] 100.07
670.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.49 67.66 34.48 44.02 54.67 59.27
Gas phase thermo for [O]C(O)C(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-
CsOsOsH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(C=OCOJ) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 SX(670) SX(670) O=C([Pt])CC([Pt])(O[Pt])C(O)O[Pt] 116.07
671.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-152.39 57.78 34.04 44.78 56.19 61.22
Gas phase thermo for O=[C]CC(=O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-OsOsHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(OCJO) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(671) SX(671) O=C([Pt])CC([Pt])(O[Pt])OC(O)[Pt] 116.07
672.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.16 66.37 33.26 40.87 54.33 57.97
Gas phase thermo for [O]C(O)O[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-OsOsOsH) + group(Cds-OdCsH) + radical(OCOJ) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (1.00C+1.00O)
from Pt111
 SX(672) SX(672) OC(O[Pt])OC(=[Pt])CC(=[Pt])O[Pt] 116.07
673.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
37.05 62.65 38.13 48.57 57.73 60.88
Gas phase thermo for O=[C]C[C]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(OCJO) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (1.25C+0.50O)
from Pt111
 SX(673) SX(673) OC([Pt])OOC(=[Pt])CC(=[Pt])O[Pt] 116.07
674.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.08 43.77 24.44 34.74 43.98 46.37
Gas phase thermo for [O]C=[C]C[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsH) +
group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(C=COJ) + radical(Cds_S) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) + H298(adsorptionPt111(C-*R2C-*R2)) Binding energy
corrected by LSR (1.00C+0.50O) from Pt111
 SX(674) SX(674) O=C([Pt])CC(=[Pt])C([Pt])O[Pt] 83.07
675.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.32 37.83 22.41 29.20 37.12 40.74
Gas phase thermo for O=[C]CC=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsH) + group(Cds-OdCsH) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(C=*RO-*)) Binding energy
corrected by LSR (0.75C+1.00O) from Pt111
 SX(675) SX(675) [Pt]OC(=[Pt])CC([Pt])O[Pt] 71.05
676.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.16 45.45 24.71 34.16 42.99 45.48
Gas phase thermo for [CH]=C([O])C[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) +
group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CCCJ=O) +
radical(Cds_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) + H298(adsorptionPt111(C-*R2C-*R2)) Binding energy
corrected by LSR (1.00C+0.50O) from Pt111
 SX(676) SX(676) O=C([Pt])CC([Pt])(C=[Pt])O[Pt] 83.07
677.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.93 48.85 28.05 39.88 49.10 51.89
Gas phase thermo for [O]C=C([O])C[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) +
group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(C=C(C)OJ) +
radical(C=COJ) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) +
H298(adsorptionPt111(C-*R2C-*R2)) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (0.75C+1.00O) from Pt111
 SX(677) SX(677) O=C([Pt])CC([Pt])(O[Pt])C([Pt])O[Pt] 99.06
678.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.04 50.45 29.53 38.34 48.08 51.94
Gas phase thermo for O=[C]CC(=O)C=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCCJ=O). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(C=*RO-*)) Binding energy corrected by LSR (0.75C+1.00O)
from Pt111
 SX(678) SX(678) O=C(CC(=[Pt])O[Pt])C([Pt])O[Pt] 99.06
679.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.99 48.31 27.84 37.44 48.16 51.60
Gas phase thermo for O=[C]C[C]OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-
OdCsH) + group(Cds-OdOsH) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (1.00C+0.50O)
from Pt111
 SX(679) SX(679) O=C([Pt])CC(=[Pt])OC([Pt])O[Pt] 99.06
680.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.40 48.60 28.50 37.50 47.56 51.44
Gas phase thermo for [CH]OC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(C=OCCJ=O) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (1.00C+0.50O) from Pt111
 SX(680) SX(680) O=C([Pt])CC([Pt])(O[Pt])OC=[Pt] 99.06
681.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
159.05 53.47 32.60 41.29 49.10 51.11
Gas phase thermo for [CH]OO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CH2_triplet) + radical(CCCJ=O) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(R*bidentate))
Binding energy corrected by LSR (1.50C+0.50O) from Pt111
 SX(681) SX(681) [Pt]OC(=[Pt])CC(=[Pt])OOC=[Pt] 99.06
682.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.31 51.19 33.79 45.63 55.54 59.13
Gas phase thermo for O=[C]C[C]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(CH2_triplet) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*ROR)) Binding energy
corrected by LSR (1.00C+0.50O) from Pt111
 SX(682) SX(682) OCOC(=[Pt])CC(=[Pt])O[Pt] 101.08
683.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.84 44.06 24.90 35.50 46.45 50.01
Gas phase thermo for C=C([O])C[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) +
group(Cds-OdCsH) + group(Cds-CdsHH) + radical(C=C(C)OJ) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) + H298(adsorptionPt111(C-*R2C-*R2)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(683) SX(683) O=C([Pt])CC([Pt])(C[Pt])O[Pt] 84.07
684.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.74 55.94 31.07 40.14 50.39 55.20
Gas phase thermo for [O]CC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 SX(684) SX(684) O=C([Pt])CC([Pt])(CO[Pt])O[Pt] 100.07
685.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.16 48.78 29.67 39.91 51.85 56.56
Gas phase thermo for [CH2]OC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(CsJOC(O)C) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(685) SX(685) O=C([Pt])CC([Pt])(O[Pt])OC[Pt] 100.07
686.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.42 51.38 30.88 41.31 52.08 55.74
Gas phase thermo for [O]CO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(OCOJ) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (1.00C+1.00O) from Pt111
 SX(686) SX(686) [Pt]OCOC(=[Pt])CC(=[Pt])O[Pt] 100.07
687.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.15 52.20 32.54 42.60 53.19 56.95
Gas phase thermo for [CH2]OO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CsJOOC) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (1.25C+0.50O) from Pt111
 SX(687) SX(687) [Pt]COOC(=[Pt])CC(=[Pt])O[Pt] 100.07
688.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.44 60.99 35.83 45.00 55.45 60.07
Gas phase thermo for O=[C]CC(=O)C[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-
OdCsCs) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(C=OCCJ=O) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(688) SX(688) O=C([Pt])CC([Pt])(CC(=O)[Pt])O[Pt] 112.08
689.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.46 68.80 38.09 49.15 61.48 66.45
Gas phase thermo for [O]CC(=O)C(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs)
+ group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=OCCJ=O). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (0.50C+1.00O)
from Pt111
 SX(689) SX(689) O=C([Pt])CC([Pt])(O[Pt])C(=O)CO[Pt] 128.08
690.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.61 63.37 34.42 46.85 61.55 67.24
Gas phase thermo for O=[C]COC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + group(Cds-
OdCsH) + radical(C=OCCJ=O) + radical(CsCJ=O). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 SX(690) SX(690) O=C([Pt])COC([Pt])(CC(=O)[Pt])O[Pt] 128.08
691.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.84 67.08 36.94 47.80 61.74 66.81
Gas phase thermo for [O]C[C]OC(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + radical(CCOJ) + radical(CH2_triplet) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (1.00C+1.00O) from Pt111
 SX(691) SX(691) O=C(CC(=[Pt])O[Pt])OC(=[Pt])CO[Pt] 128.08
692.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.23 75.16 38.85 50.05 62.48 66.15
Gas phase thermo for [O]C[C]OO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) +
radical(CCOJ) + radical(CH2_triplet) + radical(CH2_triplet) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(C-*RO)) + H298(adsorptionPt111(O-*CR3)) Binding energy
corrected by LSR (1.25C+0.50O) from Pt111
 SX(692) SX(692) O=C([Pt])CC(=[Pt])OOC(=[Pt])CO[Pt] 128.08
693.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.13 67.17 35.87 47.75 61.12 66.43
Gas phase thermo for [O]CC(=O)O[C]C[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-
OdCsH) + radical(C=OCOJ) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (1.00C+1.00O)
from Pt111
 SX(693) SX(693) O=C(CO[Pt])OC(=[Pt])CC(=[Pt])O[Pt] 128.08
694.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.83 68.24 38.52 50.67 63.03 66.94
Gas phase thermo for O=[C]C[C]OOC[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdCsH) +
radical(CH2_triplet) + radical(CCCJ=O) + radical(CsCJ=O). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (1.25C+0.50O)
from Pt111
 SX(694) SX(694) O=C([Pt])COOC(=[Pt])CC(=[Pt])O[Pt] 128.08
695.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.16 73.85 42.84 54.02 66.53 71.32
Gas phase thermo for O=[C]CC(=O)C(=O)C[C]=O from Thermo group additivity
estimation: group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
group(Cds-OdCsH) + radical(C=OCCJ=O) + radical(C=OCCJ=O). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 SX(695) SX(695) O=C([Pt])CC(=O)C([Pt])(CC(=O)[Pt])O[Pt] 140.09
696.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.83 73.60 40.64 52.62 66.17 71.33
Gas phase thermo for O=[C]C[C]OC(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH)
+ group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
group(Cds-OdCsH) + radical(CH2_triplet) + radical(C=OCCJ=O) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (1.25C+0.50O) from Pt111
 SX(696) SX(696) O=C([Pt])CC(=[Pt])OC(=O)CC(=[Pt])O[Pt] 140.09
697.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.67 81.69 42.54 54.85 66.91 70.65
Gas phase thermo for O=[C]C[C]OO[C]C[C]=O from Thermo group additivity
estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH)
+ group(Cds-OdCsH) + radical(CH2_triplet) + radical(CH2_triplet) +
radical(CCCJ=O) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(C-*RO)) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (1.50C) from Pt111
 SX(697) SX(697) O=C([Pt])CC(=[Pt])OOC(=[Pt])CC(=O)[Pt] 140.09
698.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.83 73.60 40.64 52.62 66.17 71.33
Gas phase thermo for O=[C]C[C]OC(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH)
+ group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
group(Cds-OdCsH) + radical(CH2_triplet) + radical(C=OCCJ=O) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (1.25C+0.50O) from Pt111
 SX(698) SX(698) O=C([Pt])CC(=O)OC(=[Pt])CC(=[Pt])O[Pt] 140.09
699.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-155.34 68.18 39.64 51.94 65.24 70.67
Gas phase thermo for O=[C]CC(=O)C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(699) SX(699) O=C([Pt])CC([Pt])(O[Pt])C(=O)CO 129.09
700.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.21 66.17 38.89 51.26 65.03 70.63
Gas phase thermo for O=[C]CC(=O)O[C]CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + radical(CH2_triplet) + radical(C=OCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C=*ROR)) Binding energy corrected by LSR (1.00C+0.50O) from
Pt111
 SX(700) SX(700) O=C(CC(=[Pt])O[Pt])OC(=[Pt])CO 129.09
701.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.04 74.25 40.79 53.48 65.78 69.94
Gas phase thermo for O=[C]C[C]OO[C]CO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) +
radical(CH2_triplet) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(C=*R2)) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (1.25C) from Pt111
 SX(701) SX(701) O=C([Pt])CC(=[Pt])OOC(=[Pt])CO 129.09
702.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.83 66.55 37.43 50.48 64.94 70.60
Gas phase thermo for O=[C]C[C]OC(=O)CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-
CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*ROR))
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(702) SX(702) O=C(CO)OC(=[Pt])CC(=[Pt])O[Pt] 129.09
703.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.36 65.87 37.05 46.50 56.89 60.99
Gas phase thermo for O=[C]CC(=O)C(=O)C=O from Thermo group additivity
estimation: group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)(Cds-O2d)) + group(Cds-OdCsH) + group(Cds-O2d(Cds-O2d)H) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(703) SX(703) O=CC(=O)C([Pt])(CC(=O)[Pt])O[Pt] 127.07
704.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.38 63.18 36.32 48.28 59.07 63.15
Gas phase thermo for [O]C=[C]OC(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-CdsOsH) +
group(Cds-OdCsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*ROR)) Binding energy
corrected by LSR (1.00C+0.50O) from Pt111
 SX(704) SX(704) O=CC(=[Pt])OC(=O)CC(=[Pt])O[Pt] 127.07
705.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.55 74.59 35.75 47.84 58.68 62.14
Gas phase thermo for [O]C=[C]OO[C]C[C]=O from Thermo group additivity
estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-
CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(CH2_triplet) +
radical(C=CJO) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (1.25C) from Pt111
 SX(705) SX(705) O=CC(=[Pt])OOC(=[Pt])CC(=O)[Pt] 127.07
706.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.49 61.65 35.16 46.49 58.79 62.61
Gas phase thermo for O=[C]C[C]OC(=O)C=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-OdCsH) + group(Cds-O2d(Cds-O2d)H) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*ROR))
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(706) SX(706) O=CC(=O)OC(=[Pt])CC(=[Pt])O[Pt] 127.07
707.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.95 45.16 28.44 37.55 48.79 53.76
Gas phase thermo for CO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C=*ROR)) Binding energy corrected by LSR (1.00C+0.50O) from
Pt111
 SX(707) SX(707) COC(=[Pt])CC(=[Pt])O[Pt] 85.08
708.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.32 69.29 34.34 47.61 61.59 63.85
Gas phase thermo for [O]C(=[C]C[C]=O)C[C]=O from Thermo group additivity
estimation: group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) +
group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsH) +
group(Cds-OdCsH) + group(Cds-OdCsH) + radical(C=C(C)OJ) + radical(Cds_S) +
radical(CCCJ=O) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) +
H298(adsorptionPt111(C-*R2C-*R2)) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (1.25C+0.50O) from Pt111
 SX(708) SX(708) O=C([Pt])CC(=[Pt])C([Pt])(CC(=O)[Pt])O[Pt] 124.09
709.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.65 60.99 35.83 45.00 55.45 60.07
Gas phase thermo for O=[C]CC(=O)C[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-
OdCsCs) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(C=OCCJ=O) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(C=*RO-*)) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (1.00C+1.00O) from
Pt111
 SX(709) SX(709) O=C([Pt])CC([Pt])(CC(=[Pt])O[Pt])O[Pt] 112.08
710.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.50 72.99 37.95 52.72 66.71 69.37
Gas phase thermo for [O]C(C[C]=O)=C([O])C[C]=O from Thermo group additivity
estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-
CdsCsOs) + group(Cds-CdsCsOs) + group(Cds-OdCsH) + group(Cds-OdCsH) +
radical(C=C(C)OJ) + radical(C=C(C)OJ) + radical(CCCJ=O) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) + H298(adsorptionPt111(C-*R2C-*R2)) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (1.00C+1.00O)
from Pt111
 SX(710) SX(710) O=C([Pt])CC([Pt])(O[Pt])C([Pt])(CC(=O)[Pt])O[Pt] 140.09
711.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.37 73.85 42.84 54.02 66.53 71.32
Gas phase thermo for O=[C]CC(=O)C(=O)C[C]=O from Thermo group additivity
estimation: group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
group(Cds-OdCsH) + radical(C=OCCJ=O) + radical(C=OCCJ=O). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(C=*RO-*)) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (1.00C+1.00O) from Pt111
 SX(711) SX(711) O=C([Pt])CC([Pt])(O[Pt])C(=O)CC(=[Pt])O[Pt] 140.09
712.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.47 73.60 40.64 52.62 66.17 71.33
Gas phase thermo for O=[C]C[C]OC(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH)
+ group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
group(Cds-OdCsH) + radical(CH2_triplet) + radical(C=OCCJ=O) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(R*bidentate)) +
H298(adsorptionPt111(C=*ROR)) Binding energy corrected by LSR (1.25C+0.50O) from
Pt111
 SX(712) SX(712) O=C([Pt])CC(=[Pt])OC([Pt])(CC(=O)[Pt])O[Pt] 140.09
713.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.86 73.60 40.64 52.62 66.17 71.33
Gas phase thermo for O=[C]C[C]OC(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH)
+ group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
group(Cds-OdCsH) + radical(CH2_triplet) + radical(C=OCCJ=O) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*RO-*)) +
H298(adsorptionPt111(C=*ROR)) Binding energy corrected by LSR (1.50C+1.00O) from
Pt111
 SX(713) SX(713) O=C(CC(=[Pt])O[Pt])OC(=[Pt])CC(=[Pt])O[Pt] 140.09
714.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.15 78.47 44.73 56.35 67.75 70.94
Gas phase thermo for O=[C]C[C]OO[C]C[C]=O from Thermo group additivity
estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH)
+ group(Cds-OdCsH) + radical(CH2_triplet) + radical(CH2_triplet) +
radical(CCCJ=O) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(R*bidentate)) + H298(adsorptionPt111(C=*R2)) Binding energy
corrected by LSR (1.75C+0.50O) from Pt111
 SX(714) SX(714) O=C([Pt])CC(=[Pt])OOC(=[Pt])CC(=[Pt])O[Pt] 140.09
715.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.29 47.11 22.05 31.40 43.41 47.38
Gas phase thermo for O=[C]COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-
OdOsH) + radical(CsCJ=O). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from
Pt111
 SX(715) SX(715) O=COCC(=O)[Pt] 87.05
716.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.73 46.32 23.00 31.44 42.90 46.91
Gas phase thermo for COC(=O)[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)H) + radical(OC=OCJ=O). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*RO) Binding energy corrected by
LSR (0.25C) from Pt111
 SX(716) SX(716) COC(=O)C(=O)[Pt] 87.05
717.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.44 54.10 23.91 34.11 49.23 53.69
Gas phase thermo for [O]C(=O)COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsOs) + group(Cds-OdOsH) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(717) SX(717) O=COCC(=O)O[Pt] 103.05
718.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-156.32 56.45 26.52 35.55 47.17 50.85
Gas phase thermo for COC(=O)C([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(718) SX(718) COC(=O)C(=O)O[Pt] 103.05
719.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.24 51.66 24.54 37.97 50.53 55.03
Gas phase thermo for O=[C]OCOC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cds-
OdOsH) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C) from Pt111
 SX(719) SX(719) O=COCOC(=O)[Pt] 103.05
720.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.66 59.74 25.60 35.33 46.33 50.04
Gas phase thermo for COC(=O)O[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-OsHHH) +
group(Cds-OdOsOs) + group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(720) SX(720) COC(=O)OC(=O)[Pt] 103.05
721.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.36 54.05 22.87 32.49 45.67 50.26
Gas phase thermo for O=CCOC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-
OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(721) SX(721) O=CCOC=O.[Pt] 88.06
722.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.63 77.12 26.34 39.45 52.74 57.31
Gas phase thermo for O=COCOC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cds-
OdOsH) + group(Cds-OdOsH). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
 SX(722) SX(722) O=COCOC=O.[Pt] 104.06
723.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-174.74 64.67 26.82 36.62 48.45 52.32
Gas phase thermo for COC(=O)OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-OsHHH) +
group(Cds-OdOsOs) + group(Cds-OdOsH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR
() from Pt111
 SX(723) SX(723) COC(=O)OC=O.[Pt] 104.06
724.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-183.41 59.63 26.11 37.13 51.83 56.60
Gas phase thermo for O=COCC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsOs) + group(Cds-OdOsH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR
() from Pt111
 SX(724) SX(724) O=COCC(=O)O.[Pt] 104.06
725.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-179.04 59.07 27.51 37.60 51.40 56.16
Gas phase thermo for COC(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 SX(725) SX(725) COC(=O)C(=O)O.[Pt] 104.06
726.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.33 65.80 28.17 38.91 54.00 59.75
Gas phase thermo for [O]C(O)COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cds-OdOsH) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(726) SX(726) O=COCC(O)O[Pt] 105.07
727.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.50 65.47 27.45 37.92 52.67 59.01
Gas phase thermo for COC(=O)C([O])O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(727) SX(727) COC(=O)C(O)O[Pt] 105.07
728.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.00 59.18 29.88 44.00 56.38 61.51
Gas phase thermo for O=COCO[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(728) SX(728) O=COCOC(O)[Pt] 105.07
729.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-170.62 60.57 28.63 41.09 55.21 60.66
Gas phase thermo for COC(=O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(729) SX(729) COC(=O)OC(O)[Pt] 105.07
730.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.12 48.82 25.19 34.78 50.09 56.22
Gas phase thermo for [O]CCOC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cds-OdOsH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(730) SX(730) O=COCCO[Pt] 89.07
731.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.82 47.03 25.07 34.57 49.01 55.63
Gas phase thermo for COC(=O)C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(731) SX(731) COC(=O)CO[Pt] 89.07
732.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.55 42.76 25.71 38.81 51.68 56.92
Gas phase thermo for [CH2]OCOC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(732) SX(732) O=COCOC[Pt] 89.07
733.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-140.46 43.19 25.55 37.14 51.00 56.03
Gas phase thermo for [CH2]OC(=O)OC from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) + group(Cs-
OsHHH) + group(Cds-OdOsOs) + radical(CsJOC(O)). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected
by LSR (0.25C) from Pt111
 SX(733) SX(733) COC(=O)OC[Pt] 89.07
734.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.09 53.44 26.38 39.29 53.39 59.41
Gas phase thermo for COCOC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(734) SX(734) COCOC=O.[Pt] 90.08
735.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.71 53.46 25.14 36.37 52.30 58.55
Gas phase thermo for COC(=O)OC from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) + group(Cs-
OsHHH) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from
Pt111
 SX(735) SX(735) COC(=O)OC.[Pt] 90.08
736.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.76 81.38 32.08 47.95 59.73 65.01
Gas phase thermo for O=COCOCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cds-OdOsH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR
() from Pt111
 SX(736) SX(736) O=COCOCO.[Pt] 106.08
737.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-193.07 60.86 30.26 44.84 58.41 64.19
Gas phase thermo for COC(=O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected
by LSR () from Pt111
 SX(737) SX(737) COC(=O)OCO.[Pt] 106.08
738.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.32 38.08 21.69 31.61 43.51 47.55
Gas phase thermo for O=[C]COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-
OdOsH) + radical(CsCJ=O). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(738) SX(738) O=COCC(=[Pt])O[Pt] 87.05
739.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.75 37.29 22.65 31.64 43.02 47.07
Gas phase thermo for COC(=O)[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)H) + radical(OC=OCJ=O). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(739) SX(739) COC(=O)C(=[Pt])O[Pt] 87.05
740.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.68 56.00 23.03 28.99 39.50 43.29
Gas phase thermo for [CH2]C([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(CCOJ) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(O-*R) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(740) SX(740) COC(C#[Pt])O[Pt] 72.06
741.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.46 13.73 20.72 26.75 35.35 37.62
Gas phase thermo for [C-]=[O+][CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(Cs_P) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C#*OR)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(741) SX(741) COC([Pt])OC#[Pt] 72.06
742.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.53 51.75 18.75 22.55 38.42 42.98
Gas phase thermo for COC([O])[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (1.00O) from Pt111
 SX(742) SX(742) COC(O[Pt])O[Pt] 76.05
743.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.81 49.17 22.92 30.43 40.36 45.06
Gas phase thermo for CO[CH]O[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(ROOJ) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(O-*OR)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(743) SX(743) COC([Pt])OO[Pt] 76.05
744.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.26 56.37 29.23 38.10 52.34 58.33
Gas phase thermo for COC([O])[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCsJOH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(744) SX(744) COC(O[Pt])C(O)[Pt] 90.08
745.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.41 59.65 30.61 40.82 52.73 58.34
Gas phase thermo for CO[CH]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(745) SX(745) COC([Pt])OC(O)[Pt] 90.08
746.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.86 41.40 23.55 34.46 47.67 52.44
Gas phase thermo for O=CCOC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-
OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(746) SX(746) O=COCC([Pt])O[Pt] 88.06
747.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.20 40.63 24.40 34.20 47.72 52.30
Gas phase thermo for COC(=O)C=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)H). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(747) SX(747) COC(=O)C([Pt])O[Pt] 88.06
748.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.19 45.31 21.52 30.64 44.29 49.67
Gas phase thermo for [CH]C([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CCJ2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(748) SX(748) COC(C=[Pt])O[Pt] 73.07
749.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.01 50.46 25.06 33.53 44.14 48.55
Gas phase thermo for [CH]O[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C=*ROR)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(749) SX(749) COC([Pt])OC=[Pt] 73.07
750.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.02 59.69 26.67 37.15 52.17 58.42
Gas phase thermo for O=COCCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(750) SX(750) O=COCCO.[Pt] 90.08
751.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.09 55.36 23.21 32.50 47.44 53.78
Gas phase thermo for [CH2]C([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CJCO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(751) SX(751) COC(C[Pt])O[Pt] 74.08
752.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.96 51.60 25.22 34.75 47.86 53.61
Gas phase thermo for [CH2]O[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CsJOCH3). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*R2OR)) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(752) SX(752) COC([Pt])OC[Pt] 74.08
753.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.72 67.09 30.86 40.71 56.72 63.41
Gas phase thermo for COC([O])C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CCOJ) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(753) SX(753) COC(CC(=O)[Pt])O[Pt] 102.09
754.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.40 65.23 31.00 42.86 58.16 64.33
Gas phase thermo for CO[CH]OC[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(OCJO) + radical(CsCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(754) SX(754) COC([Pt])OCC(=O)[Pt] 102.09
755.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.68 71.54 33.07 46.17 62.77 68.87
Gas phase thermo for O=COCC(=O)CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(755) SX(755) O=COCC(=O)CO.[Pt] 118.09
756.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.04 71.01 33.72 46.04 62.44 69.01
Gas phase thermo for COC(=O)C(=O)CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsHHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(756) SX(756) COC(=O)C(=O)CO.[Pt] 118.09
757.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.08 66.67 29.94 41.63 56.69 61.40
Gas phase thermo for O=COCC(=O)C=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)H) + group(Cds-OdOsH). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected
by LSR () from Pt111
 SX(757) SX(757) O=COCC(=O)C=O.[Pt] 116.07
758.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.05 68.70 31.15 40.55 54.11 59.32
Gas phase thermo for COC(=O)C(=O)C=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-O2d(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 SX(758) SX(758) COC(=O)C(=O)C=O.[Pt] 116.07
759.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.54 48.97 22.42 32.51 47.72 53.99
Gas phase thermo for CCOC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(759) SX(759) CCOC=O.[Pt] 74.08
760.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.08 48.89 21.13 30.74 46.53 53.43
Gas phase thermo for COC(C)=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-
OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(760) SX(760) COC(C)=O.[Pt] 74.08
761.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.18 65.94 36.91 50.37 65.92 71.81
Gas phase thermo for O=[C]CC(=O)COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + group(Cds-
OdOsH) + radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(C-*RO)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(761) SX(761) O=COCC([Pt])(CC(=O)[Pt])O[Pt] 129.09
762.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-163.54 65.41 37.63 50.10 65.80 71.87
Gas phase thermo for COC(=O)C(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-OsHHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-OdCsH) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(762) SX(762) COC(=O)C([Pt])(CC(=O)[Pt])O[Pt] 129.09
763.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.66 69.29 35.02 45.83 62.40 69.13
Gas phase thermo for COC([O])[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CCOJ) +
radical(CCJ2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RCR3) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(763) SX(763) COC(O[Pt])C(=[Pt])CC(=O)[Pt] 114.10
764.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.26 75.46 37.20 48.67 62.68 68.46
Gas phase thermo for CO[CH]O[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) + radical(OCJO) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*ROR)) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(764) SX(764) COC([Pt])OC(=[Pt])CC(=O)[Pt] 114.10
765.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.75 58.06 30.50 40.94 56.85 63.59
Gas phase thermo for COC([O])C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CCOJ) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(765) SX(765) COC(CC(=[Pt])O[Pt])O[Pt] 102.09
766.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.43 52.04 32.46 44.37 58.63 64.49
Gas phase thermo for CO[CH]OC[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(OCJO) + radical(CsCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(766) SX(766) COC([Pt])OCC(=[Pt])O[Pt] 102.09
767.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.66 73.27 33.16 46.39 66.44 74.38
Gas phase thermo for COC([O])COC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(767) SX(767) COC(COC=O)O[Pt] 119.10
768.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.83 72.94 32.37 45.49 65.05 73.62
Gas phase thermo for COC(=O)C([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(768) SX(768) COC(=O)C(OC)O[Pt] 119.10
769.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.34 66.66 34.81 51.46 68.94 76.00
Gas phase thermo for CO[CH]OCOC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(769) SX(769) COC([Pt])OCOC=O 119.10
770.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.95 68.05 33.58 48.53 67.89 75.13
Gas phase thermo for CO[CH]OC(=O)OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-O2d)) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(770) SX(770) COC(=O)OC([Pt])OC 119.10
771.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.40 43.99 17.55 23.51 34.40 39.21
Gas phase thermo for CC([O])[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (1.00O) from Pt111
 SX(771) SX(771) CC(O[Pt])O[Pt] 60.05
772.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-171.75 63.30 25.89 35.48 50.29 55.69
Gas phase thermo for COC([O])C([O])=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (1.00O) from Pt111
 SX(772) SX(772) COC(O[Pt])C(=O)O[Pt] 104.06
773.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-162.57 58.93 27.34 38.11 51.22 56.00
Gas phase thermo for CO[CH]OC([O])=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.25C+0.50O) from Pt111
 SX(773) SX(773) COC([Pt])OC(=O)O[Pt] 104.06
774.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.35 63.69 24.30 33.47 50.12 56.01
Gas phase thermo for COC([O])O[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.25C+0.50O) from Pt111
 SX(774) SX(774) COC(O[Pt])OC(=O)[Pt] 104.06
775.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.85 58.85 30.15 42.59 55.47 59.89
Gas phase thermo for CO[CH]OO[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCJO) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R3)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(775) SX(775) COC([Pt])OOC(=O)[Pt] 104.06
776.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.84 79.92 35.59 47.59 68.62 76.73
Gas phase thermo for COC([O])C([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cs-OsHHH) + radical(CCOJ)
+ radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (1.00O) from Pt111
 SX(776) SX(776) COC(O[Pt])C(OC)O[Pt] 120.10
777.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.45 78.69 35.05 46.50 68.84 76.79
Gas phase thermo for CO[CH]OC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ)
+ radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.25C+0.50O) from Pt111
 SX(777) SX(777) COC([Pt])OC(OC)O[Pt] 120.10
778.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.98 74.97 39.90 54.26 72.21 79.71
Gas phase thermo for CO[CH]OO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R3)) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(778) SX(778) COC([Pt])OOC([Pt])OC 120.10
779.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.43 29.43 23.61 33.57 42.27 46.79
Gas phase thermo for COC=C=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + missing(O2d-Cdd) + group(Cs-OsHHH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(779) SX(779) COC([Pt])C(=O)[Pt] 72.06
780.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.60 56.30 24.44 32.73 44.46 49.46
Gas phase thermo for COC([O])[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(C=OCOJ) + radical(CsCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(780) SX(780) COC(O[Pt])C(=O)[Pt] 88.06
781.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.65 52.13 25.31 34.72 47.04 51.81
Gas phase thermo for CO[CH]O[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(781) SX(781) COC([Pt])OC(=O)[Pt] 88.06
782.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.75 37.51 27.28 38.47 48.20 52.58
Gas phase thermo for COC=C([O])[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-
OsHHH) + group(Cds-CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) +
radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(782) SX(782) COC([Pt])C(=O)O[Pt] 88.06
783.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.90 55.90 29.00 40.10 53.91 57.81
Gas phase thermo for COC([O])O[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(783) SX(783) COC(O[Pt])OC(O)=[Pt] 105.07
784.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.44 62.16 34.65 47.76 57.49 60.92
Gas phase thermo for CO[CH]OO[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(784) SX(784) COC([Pt])OOC(O)=[Pt] 105.07
785.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.24 55.78 29.44 38.72 52.37 58.33
Gas phase thermo for CO[CH]C([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCsJOCs).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(785) SX(785) COC([Pt])C(O)O[Pt] 90.08
786.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.03 45.51 25.66 34.04 47.74 54.17
Gas phase thermo for CO[CH]C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CCsJOCs). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(786) SX(786) COC([Pt])CO[Pt] 74.08
787.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.09 29.43 23.61 33.57 42.27 46.79
Gas phase thermo for COC=C=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + missing(O2d-Cdd) + group(Cs-OsHHH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites
were unaccounted for with adsorption corrections!The H298 is very likely
overestimated as a result!) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(787) SX(787) COC([Pt])C(=[Pt])O[Pt] 72.06
788.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.63 47.27 24.10 32.85 44.78 49.52
Gas phase thermo for COC([O])[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(C=OCOJ) + radical(CsCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(788) SX(788) COC(O[Pt])C(=[Pt])O[Pt] 88.06
789.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.45 38.94 26.76 36.24 47.51 51.97
Gas phase thermo for CO[CH]O[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(789) SX(789) COC([Pt])OC(=[Pt])O[Pt] 88.06
790.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.52 29.85 25.29 37.92 47.46 52.57
Gas phase thermo for COC=C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-
CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites
were unaccounted for with adsorption corrections!The H298 is very likely
overestimated as a result!) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(790) SX(790) COC([Pt])C([Pt])O[Pt] 73.07
791.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.17 50.59 25.96 35.69 48.94 54.41
Gas phase thermo for COC([O])C=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.25C+1.00O) from Pt111
 SX(791) SX(791) COC(O[Pt])C([Pt])O[Pt] 89.07
792.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-163.48 39.96 26.20 37.05 50.72 56.03
Gas phase thermo for CO[CH]OC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(792) SX(792) COC([Pt])OC([Pt])O[Pt] 89.07
793.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.53 73.48 35.01 43.62 62.45 68.03
Gas phase thermo for COC([O])O[C]C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + radical(OCOJ)
+ radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(793) SX(793) COC(O[Pt])OC(=[Pt])CO[Pt] 118.09
794.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.89 76.79 37.90 49.74 65.30 70.75
Gas phase thermo for CO[CH]OO[C]C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CCOJ)
+ radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(794) SX(794) COC([Pt])OOC(=[Pt])CO[Pt] 118.09
795.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.33 72.58 36.97 47.02 65.76 71.82
Gas phase thermo for COC([O])O[C]CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + radical(OCOJ)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(795) SX(795) COC(O[Pt])OC(=[Pt])CO 119.10
796.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.70 75.88 39.85 53.21 68.58 74.57
Gas phase thermo for CO[CH]OO[C]CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(796) SX(796) COC([Pt])OOC(=[Pt])CO 119.10
797.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.93 66.62 33.40 44.96 60.36 65.86
Gas phase thermo for COC([O])O[C]=C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H)
+ group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) +
radical(OCOJ) + radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(797) SX(797) COC(O[Pt])OC(=[Pt])C=O 117.08
798.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.21 76.22 34.80 47.57 61.50 66.75
Gas phase thermo for CO[CH]OO[C]=C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-
Cd)H) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(OCJO) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(798) SX(798) COC([Pt])OOC(=[Pt])C=O 117.08
799.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.93 55.37 35.16 50.80 64.86 70.11
Gas phase thermo for COC=C([O])C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) +
group(Cs-OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-OdCsH) +
radical(C=C(C)OJ) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) +
H298(adsorptionPt111(C-*R2C-*R2)) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 SX(799) SX(799) COC([Pt])C([Pt])(CC(=O)[Pt])O[Pt] 114.10
800.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.83 75.14 39.39 51.50 67.17 73.80
Gas phase thermo for COC([O])C(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-OsHHH) + group(Cds-OdCsCs) +
group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=OCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (0.50C+1.00O)
from Pt111
 SX(800) SX(800) COC(O[Pt])C([Pt])(CC(=O)[Pt])O[Pt] 130.10
801.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.73 65.26 38.95 52.31 68.66 75.77
Gas phase thermo for CO[CH]OC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) +
radical(OCJO) + radical(C=OCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 SX(801) SX(801) COC([Pt])OC([Pt])(CC(=O)[Pt])O[Pt] 130.10
802.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.50 73.84 38.18 48.35 66.83 72.49
Gas phase thermo for COC([O])O[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(OCOJ) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (1.00C+1.00O)
from Pt111
 SX(802) SX(802) COC(O[Pt])OC(=[Pt])CC(=[Pt])O[Pt] 130.10
803.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.72 70.13 43.05 56.07 70.22 75.41
Gas phase thermo for CO[CH]OO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(OCJO) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (1.25C+0.50O)
from Pt111
 SX(803) SX(803) COC([Pt])OOC(=[Pt])CC(=[Pt])O[Pt] 130.10
804.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.57 63.25 34.35 46.21 64.87 72.86
Gas phase thermo for CO[CH]C([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) + radical(CCOJ) +
radical(CCsJOCs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(804) SX(804) COC([Pt])C(OC)O[Pt] 104.10
805.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.75 65.74 35.51 48.37 65.18 72.90
Gas phase thermo for CO[CH]O[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R3)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(805) SX(805) COC([Pt])OC([Pt])OC 104.10
806.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.02 36.15 21.28 31.76 35.89 37.18
Gas phase thermo for [O]C(=O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(806) SX(806) O=C(O[Pt])OC(O)=[Pt] 89.03
807.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.30 36.07 24.10 36.23 40.21 41.05
Gas phase thermo for O=[C]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cds-OdOsH) + radical(CH2_triplet) + radical((O)CJOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(807) SX(807) O=C([Pt])OOC(O)=[Pt] 89.03
808.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.58 19.46 14.39 20.43 25.54 27.35
Gas phase thermo for [O]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
Binding energy corrected by LSR (0.25C+1.00O) from Pt111
 SX(808) SX(808) OC([Pt])(O[Pt])O[Pt] 61.02
809.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.26 28.56 16.41 21.58 24.17 25.20
Gas phase thermo for [O]O[C]O from Thermo library: DFT_QCI_thermo +
radical(ROOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*OR))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(809) SX(809) OC(=[Pt])OO[Pt] 61.02
810.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-196.07 18.02 16.45 24.27 30.50 32.49
Gas phase thermo for O=C(O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(810) SX(810) OC(O)([Pt])O[Pt] 62.02
811.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.54 24.28 15.89 20.78 25.45 27.44
Gas phase thermo for OCCOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.75C) from Pt111
 SX(811) SX(811) O=C([Pt])C(O)=[Pt] 57.03
812.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.85 32.58 19.06 25.50 31.70 33.37
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(812) SX(812) O=C([Pt])C(O)([Pt])O[Pt] 73.03
813.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.11 29.34 19.25 28.37 31.71 32.99
Gas phase thermo for O=[C]O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(813) SX(813) O=C([Pt])OC(O)=[Pt] 73.03
814.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.01 37.93 21.97 27.99 31.63 32.86
Gas phase thermo for [O]C([O])=[C]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=CJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(814) SX(814) O=C(O[Pt])C(O)=[Pt] 73.03
815.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-161.27 27.02 19.17 26.73 35.49 38.08
Gas phase thermo for O=CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(815) SX(815) O=CC(O)([Pt])O[Pt] 74.04
816.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-218.29 38.41 22.32 31.08 38.32 40.26
Gas phase thermo for O=COC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(816) SX(816) O=COC(O)([Pt])O[Pt] 90.03
817.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-222.60 31.43 23.12 31.84 41.71 43.93
Gas phase thermo for O=C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(817) SX(817) O=C(O)C(O)([Pt])O[Pt] 90.03
818.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.89 39.38 28.60 41.39 42.29 42.06
Gas phase thermo for O[C]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsOsHH) + radical(CH2_triplet) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(C=*R2)) Binding energy corrected
by LSR (1.00C) from Pt111
 SX(818) SX(818) OC(=[Pt])OOC(O)=[Pt] 90.03
819.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.36 47.59 24.14 29.98 36.54 38.94
Gas phase thermo for [O]C(O)[C]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsHH) + radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(819) SX(819) OC(=[Pt])C(O)O[Pt] 75.04
820.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.87 46.83 25.31 34.45 37.87 39.64
Gas phase thermo for O[C]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(820) SX(820) OC(=[Pt])OC(O)[Pt] 75.04
821.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.41 30.41 21.14 29.26 33.16 35.06
Gas phase thermo for [CH2]O[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C=*R2))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(821) SX(821) OC(=[Pt])OC[Pt] 59.04
822.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-153.10 22.31 16.60 25.28 36.47 41.33
Gas phase thermo for acetic_acid from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(822) SX(822) CC(O)([Pt])O[Pt] 60.05
823.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-191.26 28.57 20.62 30.86 42.16 46.49
Gas phase thermo for COC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(823) SX(823) COC(O)([Pt])O[Pt] 76.05
824.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-186.60 31.92 21.43 30.79 41.52 46.14
Gas phase thermo for O=C(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(824) SX(824) OCC(O)([Pt])O[Pt] 76.05
825.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-236.63 34.60 25.76 39.31 48.39 52.10
Gas phase thermo for O=C(O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(825) SX(825) OCOC(O)([Pt])O[Pt] 92.05
826.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.88 24.28 15.89 20.78 25.45 27.44
Gas phase thermo for OCCOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!) Binding energy corrected by LSR
(1.00C+0.50O) from Pt111
 SX(826) SX(826) OC(=[Pt])C(=[Pt])O[Pt] 57.03
827.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
28.36 22.34 18.58 23.24 26.42 27.14
Gas phase thermo for C=C([O])O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) +
group(CdJ2_singlet-Cds) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) WARNING(1 surface sites were
unaccounted for with adsorption corrections!The H298 is very likely
overestimated as a result!) Binding energy corrected by LSR (1.00C+0.50O) from
Pt111
 SX(827) SX(827) OC([Pt])(C#[Pt])O[Pt] 57.03
828.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.00 32.58 19.06 25.50 31.70 33.37
Gas phase thermo for O=[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OC=OCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) + H298(adsorptionPt111(C-*R2C-*R2)) Binding energy
corrected by LSR (0.75C+1.00O) from Pt111
 SX(828) SX(828) OC([Pt])(O[Pt])C(=[Pt])O[Pt] 73.03
829.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.90 26.12 21.43 29.94 32.50 33.32
Gas phase thermo for O=[C]O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*R2))
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(829) SX(829) OC(=[Pt])OC(=[Pt])O[Pt] 73.03
830.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.55 25.06 19.07 26.76 32.29 33.58
Gas phase thermo for [C]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CJ3). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C#*OR)) Binding
energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(830) SX(830) OC([Pt])(O[Pt])OC#[Pt] 73.03
831.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.87 36.43 21.74 29.91 39.27 43.07
Gas phase thermo for O=C(O)[CH]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(OCJC=O). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites were unaccounted
for with adsorption corrections!The H298 is very likely overestimated as a
result!) Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(831) SX(831) OC([Pt])C(O)([Pt])O[Pt] 75.04
832.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-230.14 44.27 23.27 31.92 42.05 46.02
Gas phase thermo for [O]C(O)C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.25C+1.00O) from Pt111
 SX(832) SX(832) OC(O[Pt])C(O)([Pt])O[Pt] 91.04
833.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-225.27 38.21 25.90 36.04 44.01 46.83
Gas phase thermo for O=C(O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(833) SX(833) OC([Pt])OC(O)([Pt])O[Pt] 91.04
834.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.57 35.85 14.68 21.24 29.34 31.65
Gas phase thermo for [O]C=[C]O from Thermo library: DFT_QCI_thermo +
radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites were
unaccounted for with adsorption corrections!The H298 is very likely
overestimated as a result!) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(834) SX(834) OC(=[Pt])C([Pt])O[Pt] 58.04
835.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.50 28.96 16.38 23.05 30.47 33.27
Gas phase thermo for [CH]C(=O)O from Thermo library: DFT_QCI_thermo +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites were unaccounted
for with adsorption corrections!The H298 is very likely overestimated as a
result!) Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(835) SX(835) OC([Pt])(C=[Pt])O[Pt] 58.04
836.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.82 29.84 23.43 32.17 36.35 38.59
Gas phase thermo for [O]C=C([O])O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) +
H298(adsorptionPt111(C-*R2C-*R2)) Binding energy corrected by LSR (0.50C+1.00O)
from Pt111
 SX(836) SX(836) OC([Pt])(O[Pt])C([Pt])O[Pt] 74.04
837.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.94 27.15 20.88 30.75 35.72 37.37
Gas phase thermo for O=CO[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*R2)) Binding
energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(837) SX(837) OC(=[Pt])OC([Pt])O[Pt] 74.04
838.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.86 29.03 20.37 28.73 35.41 37.04
Gas phase thermo for [CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*ROR)) Binding
energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(838) SX(838) OC([Pt])(O[Pt])OC=[Pt] 74.04
839.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.03 26.34 18.16 25.89 34.73 37.96
Gas phase thermo for CH2COOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(839) SX(839) OC([Pt])(C[Pt])O[Pt] 59.04
840.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-176.47 32.55 19.87 28.05 37.73 41.95
Gas phase thermo for [O]CC(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-
OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (0.25C+1.00O) from Pt111
 SX(840) SX(840) OC([Pt])(CO[Pt])O[Pt] 75.04
841.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-195.11 29.20 21.56 31.28 39.46 42.10
Gas phase thermo for [CH2]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-
OdOsOs) + radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R2OR)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(841) SX(841) OC([Pt])(O[Pt])OC[Pt] 75.04
842.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-199.46 45.37 27.72 37.58 48.92 52.58
Gas phase thermo for [O]CC(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(O-*CR3)) Binding energy
corrected by LSR (0.25C+1.00O) from Pt111
 SX(842) SX(842) O=C(CO[Pt])C(O)([Pt])O[Pt] 103.05
843.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-230.25 43.80 26.32 38.05 49.41 52.84
Gas phase thermo for O=[C]COC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsH) + group(Cds-OdOsOs) + radical(CsCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(843) SX(843) O=C([Pt])COC(O)([Pt])O[Pt] 103.05
844.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.35 54.01 31.89 43.27 50.24 51.81
Gas phase thermo for [O]C[C]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsHH) + radical(CCOJ) +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(C=*R2)) + H298(adsorptionPt111(O-*CR3)) Binding energy
corrected by LSR (1.00C+0.50O) from Pt111
 SX(844) SX(844) OC(=[Pt])OOC(=[Pt])CO[Pt] 103.05
845.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-210.60 51.80 32.42 42.61 53.72 57.59
Gas phase thermo for O=[C]CC(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-OdCsH) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(845) SX(845) O=C([Pt])CC(=O)C(O)([Pt])O[Pt] 115.06
846.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-209.59 44.75 29.33 40.26 52.80 56.75
Gas phase thermo for O=C(O)C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(846) SX(846) O=C(CO)C(O)([Pt])O[Pt] 104.06
847.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.15 53.10 33.85 46.67 53.53 55.61
Gas phase thermo for O[C]OO[C]CO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + group(Cs-OsOsHH) + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C=*R2)) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(847) SX(847) OCC(=[Pt])OOC(O)=[Pt] 104.06
848.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-182.61 42.44 26.63 35.04 44.14 47.21
Gas phase thermo for O=CC(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(848) SX(848) O=CC(=O)C(O)([Pt])O[Pt] 102.05
849.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.66 53.43 28.74 41.22 46.18 47.93
Gas phase thermo for [O]C=[C]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H)
+ group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) +
radical(C=CJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C=*R2))
Binding energy corrected by LSR (1.00C) from Pt111
 SX(849) SX(849) O=CC(=[Pt])OOC(O)=[Pt] 102.05
850.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.90 54.44 29.00 39.77 47.78 50.46
Gas phase thermo for [O]C(=[C]O)C[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) +
group(Cds-CdsCsOs) + group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(C=C(C)OJ) +
radical(C=CJO) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) +
H298(adsorptionPt111(C-*R2C-*R2)) Binding energy corrected by LSR (1.00C+0.50O)
from Pt111
 SX(850) SX(850) O=C([Pt])CC([Pt])(O[Pt])C(O)=[Pt] 99.06
851.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.11 54.92 28.86 37.67 48.44 52.80
Gas phase thermo for O=[C]C[C]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)CsHH) +
group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(CCJ2_triplet) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) + H298(adsorptionPt111(C-*R2C-*R2)) Binding energy
corrected by LSR (1.00C+0.50O) from Pt111
 SX(851) SX(851) O=C([Pt])CC(=[Pt])C(O)([Pt])O[Pt] 99.06
852.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-173.63 38.97 24.62 32.93 42.83 46.82
Gas phase thermo for O=[C]CC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + radical(C=OCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*RO-*))
Binding energy corrected by LSR (0.75C+1.00O) from Pt111
 SX(852) SX(852) OC([Pt])(CC(=[Pt])O[Pt])O[Pt] 87.05
853.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.57 55.36 33.30 45.04 53.76 56.12
Gas phase thermo for [O]C(O)=C([O])C[C]=O from Thermo group additivity
estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) +
group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cds-CdsCsOs) + group(Cds-CdsCsCs) +
group(Cds-OdCsH) + radical(C=C(C)OJ) + radical(C=COJ) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) + H298(adsorptionPt111(C-*R2C-*R2)) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.75C+1.00O) from
Pt111
 SX(853) SX(853) O=C([Pt])CC([Pt])(O[Pt])C(O)([Pt])O[Pt] 115.06
854.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.76 52.45 33.88 45.56 54.35 56.80
Gas phase thermo for O=[C]CC(=O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-OsOsHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(C=OCCJ=O) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(R*bidentate))
Binding energy corrected by LSR (1.00C+0.50O) from Pt111
 SX(854) SX(854) O=C([Pt])CC([Pt])(O[Pt])OC(O)=[Pt] 115.06
855.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-196.63 51.80 32.42 42.61 53.72 57.59
Gas phase thermo for O=[C]CC(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-OdCsH) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*RO-*)) Binding energy
corrected by LSR (0.75C+1.00O) from Pt111
 SX(855) SX(855) O=C(CC(=[Pt])O[Pt])C(O)([Pt])O[Pt] 115.06
856.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.11 54.03 32.54 43.79 54.20 56.84
Gas phase thermo for O=[C]C[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cds-OdCsH) + group(Cds-OdOsOs) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (1.00C+0.50O) from Pt111
 SX(856) SX(856) O=C([Pt])CC(=[Pt])OC(O)([Pt])O[Pt] 115.06
857.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
113.68 57.31 37.85 49.47 55.70 56.56
Gas phase thermo for O=[C]C[C]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) + radical(CH2_triplet) +
radical(CCCJ=O) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (1.50C+0.50O)
from Pt111
 SX(857) SX(857) OC(=[Pt])OOC(=[Pt])CC(=[Pt])O[Pt] 115.06
858.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-222.17 42.54 25.76 38.20 53.35 58.54
Gas phase thermo for O=COCC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsOs) + group(Cds-OdOsH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(858) SX(858) O=COCC(O)([Pt])O[Pt] 104.06
859.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-217.79 41.98 27.35 38.43 53.39 58.02
Gas phase thermo for COC(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(859) SX(859) COC(=O)C(O)([Pt])O[Pt] 104.06
860.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.70 55.07 29.05 37.45 49.04 53.45
Gas phase thermo for COC([O])[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(860) SX(860) COC(O[Pt])C(O)=[Pt] 89.07
861.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.20 54.31 30.24 41.92 50.40 54.14
Gas phase thermo for CO[CH]O[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(861) SX(861) COC([Pt])OC(O)=[Pt] 89.07
862.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.03 44.19 27.80 38.58 51.28 56.44
Gas phase thermo for CO[CH]C(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
OsHHH) + group(Cds-OdCsOs) + radical(CCsJOCs). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites
were unaccounted for with adsorption corrections!The H298 is very likely
overestimated as a result!) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(862) SX(862) COC([Pt])C(O)([Pt])O[Pt] 89.07
863.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-224.48 51.74 28.19 39.41 54.67 60.50
Gas phase thermo for COC([O])C(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+1.00O) from
Pt111
 SX(863) SX(863) COC(O[Pt])C(O)([Pt])O[Pt] 105.07
864.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-219.60 45.69 30.83 43.49 56.58 61.32
Gas phase thermo for CO[CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(864) SX(864) COC([Pt])OC(O)([Pt])O[Pt] 105.07
865.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.13 35.43 24.60 31.72 35.47 36.88
Gas phase thermo for [O]C(O)=[C]O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!) Binding energy corrected by LSR
(0.75C+0.50O) from Pt111
 SX(865) SX(865) OC(=[Pt])C(O)([Pt])O[Pt] 74.04
866.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.46 34.97 28.81 37.10 41.28 42.69
Gas phase thermo for [O]C(O)=C([O])O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-CdsCsCs) + radical(C=COJ)
+ radical(C=COJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) + H298(adsorptionPt111(C-*R2C-*R2)) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 SX(866) SX(866) OC([Pt])(O[Pt])C(O)([Pt])O[Pt] 90.03
867.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-196.05 32.87 25.51 37.18 41.64 42.65
Gas phase thermo for O=C(O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
OsOsHH) + group(Cds-OdOsOs) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(867) SX(867) OC(=[Pt])OC(O)([Pt])O[Pt] 90.03
868.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.60 12.30 12.46 18.36 26.40 30.29
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C) from
Pt111
 C2H4X(868) C2H4X(868) CC=[Pt] 28.05
869.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.72 29.12 12.34 18.77 27.17 31.12
Gas phase thermo for vinoxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(869) SX(869) O=CC[Pt] 43.04
871.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.59 43.19 19.13 27.44 39.11 44.47
Gas phase thermo for C[CH]OO from Thermo library: DFT_QCI_thermo +
radical(CCsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(871) SX(871) CC([Pt])OO 61.06
872.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.72 42.42 21.72 28.14 36.44 40.36
Gas phase thermo for O=[C]CC=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsH) + group(Cds-OdCsH) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(872) SX(872) O=CCC(=O)[Pt] 71.05
873.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.13 40.69 20.52 27.75 37.05 40.89
Gas phase thermo for CC(=O)[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(873) SX(873) CC(=O)C(=O)[Pt] 71.05
874.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.54 50.34 21.47 29.53 42.17 47.02
Gas phase thermo for [O]C(=O)CC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(874) SX(874) O=CCC(=O)O[Pt] 87.05
875.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.16 49.93 23.73 31.73 41.60 44.80
Gas phase thermo for CC(=O)C([O])=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(875) SX(875) CC(=O)C(=O)O[Pt] 87.05
876.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.03 50.70 21.53 31.10 42.13 46.30
Gas phase thermo for O=[C]OCC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-
OdOsH) + radical((O)CJOCC). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from
Pt111
 SX(876) SX(876) O=CCOC(=O)[Pt] 87.05
877.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.04 53.80 21.60 29.69 40.56 44.91
Gas phase thermo for CC(=O)O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(877) SX(877) CC(=O)OC(=O)[Pt] 87.05
878.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.78 70.82 21.02 28.14 38.72 43.49
Gas phase thermo for O=CCC=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsH) + group(Cds-OdCsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(878) SX(878) O=CCC=O.[Pt] 72.06
879.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.12 38.93 24.17 32.85 44.82 50.13
Gas phase thermo for CH3CHOCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(879) SX(879) CC(C=O)O[Pt] 73.07
880.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.12 37.68 23.10 33.05 45.65 50.90
Gas phase thermo for C[CH]OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical(CCsJOC(O)H). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C)
from Pt111
 SX(880) SX(880) CC([Pt])OC=O 73.07
881.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.42 80.64 23.33 31.31 42.55 47.28
Gas phase thermo for CC(=O)OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(881) SX(881) CC(=O)OC=O.[Pt] 88.06
882.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.85 55.08 24.01 34.16 49.78 55.26
Gas phase thermo for CC([O])OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cds-OdOsH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(882) SX(882) CC(O[Pt])OC=O 89.07
883.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.25 52.53 24.88 38.21 54.08 59.80
Gas phase thermo for C[CH]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cds-OdOsH) + radical(CCsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(883) SX(883) CC([Pt])OOC=O 89.07
884.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.83 77.78 24.23 32.81 44.83 49.84
Gas phase thermo for O=CCC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) +
group(Cds-OdCsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(884) SX(884) O=CCC(=O)O.[Pt] 88.06
885.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.19 74.46 25.30 34.06 45.81 50.18
Gas phase thermo for CC(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
 SX(885) SX(885) CC(=O)C(=O)O.[Pt] 88.06
886.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.10 48.82 25.35 35.75 49.81 55.65
Gas phase thermo for CC([O])C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-
CsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(886) SX(886) CC(O[Pt])C(=O)O 89.07
887.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-155.41 43.40 27.70 39.37 51.78 56.26
Gas phase thermo for C[CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-
CsHHH) + group(Cds-OdOsOs) + radical(CCsJOC(O)). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected
by LSR (0.25C) from Pt111
 SX(887) SX(887) CC([Pt])OC(=O)O 89.07
888.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.71 60.63 26.04 34.40 47.60 53.13
Gas phase thermo for [O]C(O)CC=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsOsH) +
group(Cds-OdCsH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(888) SX(888) O=CCC(O)O[Pt] 89.07
889.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.61 58.91 25.52 34.68 46.96 52.48
Gas phase thermo for CC(=O)C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)HHH) +
group(Cds-OdCsCs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(889) SX(889) CC(=O)C(O)O[Pt] 89.07
890.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.05 56.64 26.97 37.25 49.36 54.46
Gas phase thermo for O=CCO[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) +
group(Cds-OdCsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(890) SX(890) O=CCOC(O)[Pt] 89.07
891.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.99 54.63 24.62 35.45 49.43 55.54
Gas phase thermo for CC(=O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(891) SX(891) CC(=O)OC(O)[Pt] 89.07
892.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.62 41.71 22.79 31.48 44.41 49.96
Gas phase thermo for OCHCH2CH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(892) SX(892) O=CCCO[Pt] 73.07
893.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.29 37.72 23.16 32.52 45.11 50.31
Gas phase thermo for CH3COCH2O from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(893) SX(893) CC(=O)CO[Pt] 73.07
894.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.76 40.85 22.00 31.37 44.13 49.90
Gas phase thermo for [CH2]OCC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(CsJOCC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111
 SX(894) SX(894) O=CCOC[Pt] 73.07
895.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.06 37.26 21.53 31.39 45.42 50.99
Gas phase thermo for [CH2]OC(C)=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-
OdCsOs) + radical(CsJOC(O)C). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C)
from Pt111
 SX(895) SX(895) CC(=O)OC[Pt] 73.07
896.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.13 50.90 23.45 32.57 46.39 52.39
Gas phase thermo for COCC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(896) SX(896) COCC=O.[Pt] 74.08
897.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.06 50.51 25.08 36.23 53.57 60.57
Gas phase thermo for C[CH]OOC from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CCsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(897) SX(897) COOC(C)[Pt] 75.09
898.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.61 31.92 22.96 32.33 46.58 53.49
Gas phase thermo for ipropoxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(898) SX(898) CC(C)O[Pt] 59.09
899.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.09 34.44 22.27 31.84 46.03 52.95
Gas phase thermo for CH3CHOCH3 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(899) SX(899) COC(C)[Pt] 59.09
900.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.50 56.93 28.60 41.01 52.54 57.99
Gas phase thermo for O=CCOCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) +
group(Cds-OdCsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(900) SX(900) O=CCOCO.[Pt] 90.08
901.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.76 76.83 26.82 39.42 52.74 59.06
Gas phase thermo for CC(=O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by
LSR () from Pt111
 SX(901) SX(901) CC(=O)OCO.[Pt] 90.08
902.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.98 57.96 29.72 42.64 56.65 62.96
Gas phase thermo for CC([O])OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(902) SX(902) CC(O[Pt])OCO 91.09
903.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.42 56.54 30.18 44.70 59.63 66.23
Gas phase thermo for C[CH]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CCsJOOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(903) SX(903) CC([Pt])OOCO 91.09
904.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.44 43.83 27.31 37.44 51.58 58.56
Gas phase thermo for CC([O])CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CC(C)OJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(904) SX(904) CC(CO)O[Pt] 75.09
905.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.72 39.91 28.47 41.27 52.85 59.10
Gas phase thermo for C[CH]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(CCsJOCs). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(905) SX(905) CC([Pt])OCO 75.09
906.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.74 33.39 21.41 28.27 36.72 40.47
Gas phase thermo for O=[C]CC=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsH) + group(Cds-OdCsH) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(906) SX(906) O=CCC(=[Pt])O[Pt] 71.05
907.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.16 31.66 20.16 27.96 37.15 41.07
Gas phase thermo for CC(=O)[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(907) SX(907) CC(=O)C(=[Pt])O[Pt] 71.05
908.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.63 33.00 22.28 27.95 37.62 40.60
Gas phase thermo for [C-]=[O+]C(C)[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(Cs-CsHHH) +
group(CsJ2_singlet-CsH) + radical(CCOJ) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(O-*R) +
H298(adsorptionPt111(C#*OR)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(908) SX(908) CC(O[Pt])OC#[Pt] 72.06
909.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.00 56.95 23.54 30.54 40.57 44.39
Gas phase thermo for [C-]=[O+]O[CH]C from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-
CsHHH) + group(CsJ2_singlet-CsH) + radical(CCsJO) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C#*R)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(909) SX(909) CC([Pt])OOC#[Pt] 72.06
910.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.02 37.17 21.48 27.63 36.20 40.06
Gas phase thermo for [CH2]C(C)[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(CsJ2_singlet-CsH) +
radical(CC(C)OJ) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) + H298(adsorptionPt111(C#*R))
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(910) SX(910) CC(C#[Pt])O[Pt] 56.06
911.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
33.78 -3.84 18.70 24.40 31.55 33.13
Gas phase thermo for [C-]=[O+][CH]C from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsCsCsCs) + group(Cs-CsHHH) + group(CsJ2_singlet-CsH)
+ radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C#*OR))
Binding energy corrected by LSR (1.00C) from Pt111
 SX(911) SX(911) CC([Pt])OC#[Pt] 56.06
912.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.11 43.41 17.11 23.91 34.15 39.40
Gas phase thermo for C[CH]O[O] from Thermo library: DFT_QCI_thermo +
radical(ROOJ) + radical(CCsJOOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*OR))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(912) SX(912) CC([Pt])OO[Pt] 60.05
913.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-140.84 55.00 29.17 38.71 52.83 59.00
Gas phase thermo for CC([O])C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (1.00O) from Pt111
 SX(913) SX(913) CC(O[Pt])C(O)O[Pt] 90.08
914.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.06 55.09 27.27 36.61 51.95 57.54
Gas phase thermo for C[CH]OC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-
OsOsOsH) + group(Cs-CsHHH) + radical(OCOJ) + radical(CCsJOCs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(914) SX(914) CC([Pt])OC(O)O[Pt] 90.08
915.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.62 62.73 28.27 38.66 52.64 58.59
Gas phase thermo for CC([O])O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CCOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(915) SX(915) CC(O[Pt])OC(O)[Pt] 90.08
916.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.06 60.15 30.30 41.47 55.27 60.95
Gas phase thermo for C[CH]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CCsJOOC) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R3)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(916) SX(916) CC([Pt])OOC(O)[Pt] 90.08
917.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.59 44.26 26.68 36.17 48.47 54.38
Gas phase thermo for CC([O])[CH]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CCsJOH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(917) SX(917) CC(O[Pt])C(O)[Pt] 74.08
918.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.36 43.52 28.62 37.98 48.51 53.81
Gas phase thermo for C[CH]O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(CCsJOCs) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(918) SX(918) CC([Pt])OC(O)[Pt] 74.08
919.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.96 36.26 21.20 29.78 40.81 45.61
Gas phase thermo for O=CCC=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsH) + group(Cds-OdCsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(919) SX(919) O=CCC([Pt])O[Pt] 72.06
920.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.04 34.11 21.56 30.51 41.84 46.40
Gas phase thermo for CC(=O)C=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(920) SX(920) CC(=O)C([Pt])O[Pt] 72.06
921.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.22 46.53 24.74 32.94 44.50 49.07
Gas phase thermo for [CH]OC(C)[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(921) SX(921) CC(O[Pt])OC=[Pt] 73.07
922.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
11.51 50.97 24.79 34.13 46.75 51.15
Gas phase thermo for [CH]OO[CH]C from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CCsJOOC) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(922) SX(922) CC([Pt])OOC=[Pt] 73.07
923.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-21.06 33.44 18.53 28.26 39.74 45.38
Gas phase thermo for [CH]C(C)[O] from Thermo library: DFT_QCI_thermo +
radical(CC(C)OJ) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(923) SX(923) CC(C=[Pt])O[Pt] 57.07
924.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.68 33.20 23.91 31.09 39.55 43.64
Gas phase thermo for [CH]O[CH]C from Thermo library: DFT_QCI_thermo +
radical(CCsJOCs) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C=*ROR))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(924) SX(924) CC([Pt])OC=[Pt] 57.07
925.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.40 54.52 24.47 32.79 45.58 51.89
Gas phase thermo for O=CCCO from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cds-OdCsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(925) SX(925) O=CCCO.[Pt] 74.08
926.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.63 44.74 25.35 34.06 48.20 54.81
Gas phase thermo for CC([O])C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (1.00O) from Pt111
 SX(926) SX(926) CC(CO[Pt])O[Pt] 74.08
927.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.48 40.10 25.77 36.62 49.82 55.52
Gas phase thermo for C[CH]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(OCOJ) + radical(CCsJOCs). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(927) SX(927) CC([Pt])OCO[Pt] 74.08
928.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.17 46.31 24.06 33.44 48.04 54.03
Gas phase thermo for [CH2]OC(C)[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CsJOCH3). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(928) SX(928) CC(O[Pt])OC[Pt] 74.08
929.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.97 49.70 24.78 35.40 50.89 56.97
Gas phase thermo for [CH2]OO[CH]C from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CCsJOOC) + radical(CsJOOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(929) SX(929) CC([Pt])OOC[Pt] 74.08
930.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.97 43.49 20.27 30.01 43.05 49.33
Gas phase thermo for [CH2]C(C)[O] from Thermo library: DFT_QCI_thermo +
radical(CC(C)OJ) + radical(CJCO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(930) SX(930) CC(C[Pt])O[Pt] 58.08
931.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.80 34.96 23.24 31.64 42.68 48.74
Gas phase thermo for [CH2]O[CH]C from Thermo library: DFT_QCI_thermo +
radical(CCsJOCs) + radical(CsJOCC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C-*R2OR))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(931) SX(931) CC([Pt])OC[Pt] 58.08
932.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.23 61.35 30.75 42.09 56.89 63.77
Gas phase thermo for CC([O])C(=O)C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + radical(C=OCOJ) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (1.00O) from Pt111
 SX(932) SX(932) CC(O[Pt])C(=O)CO[Pt] 102.09
933.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.82 56.54 31.09 43.19 59.02 65.71
Gas phase thermo for C[CH]OC(=O)C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ) +
radical(CCsJOC(O)). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(O-*CR3)) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(933) SX(933) CC([Pt])OC(=O)CO[Pt] 102.09
934.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.61 64.16 30.47 42.08 58.25 64.67
Gas phase thermo for CC([O])OC[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCOJ) + radical(CsCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(934) SX(934) CC(O[Pt])OCC(=O)[Pt] 102.09
935.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.05 65.74 30.74 43.45 60.77 66.95
Gas phase thermo for C[CH]OOC[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + radical(CCsJOOC) + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(935) SX(935) CC([Pt])OOCC(=O)[Pt] 102.09
936.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.06 54.99 28.30 38.79 52.84 59.46
Gas phase thermo for CC([O])C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) +
group(Cds-OdCsH) + radical(CC(C)OJ) + radical(CCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(936) SX(936) CC(CC(=O)[Pt])O[Pt] 86.09
937.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.35 49.11 29.04 40.00 53.95 59.80
Gas phase thermo for C[CH]OC[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) +
group(Cds-OdCsH) + radical(CCsJOCs) + radical(CsCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(937) SX(937) CC([Pt])OCC(=O)[Pt] 86.09
938.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.37 71.49 34.75 46.99 61.99 68.90
Gas phase thermo for CC([O])C(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(C=OCOJ) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(938) SX(938) CC(O[Pt])C(=O)CC(=O)[Pt] 114.10
939.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.96 62.97 35.82 48.19 63.86 70.71
Gas phase thermo for C[CH]OC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-CsHHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(CCsJOC(O)) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(939) SX(939) CC([Pt])OC(=O)CC(=O)[Pt] 114.10
940.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.79 67.78 30.69 41.58 55.72 62.13
Gas phase thermo for O=CCC(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-OdCsCs) + group(Cds-OdCsH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR
() from Pt111
 SX(940) SX(940) O=CCC(=O)CO.[Pt] 102.09
941.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.88 64.49 30.92 42.26 56.80 62.99
Gas phase thermo for CC(=O)C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)HHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 SX(941) SX(941) CC(=O)C(=O)CO.[Pt] 102.09
942.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.36 60.72 32.33 44.78 60.78 67.92
Gas phase thermo for CC([O])C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from Pt111
 SX(942) SX(942) CC(O[Pt])C(=O)CO 103.10
943.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.95 55.92 32.70 45.87 62.91 69.87
Gas phase thermo for C[CH]OC(=O)CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) +
radical(CCsJOC(O)). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111
 SX(943) SX(943) CC([Pt])OC(=O)CO 103.10
944.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.49 84.82 28.20 37.18 49.76 54.69
Gas phase thermo for O=CCC(=O)C=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
group(Cds-O2d(Cds-O2d)H). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR () from
Pt111
 SX(944) SX(944) O=CCC(=O)C=O.[Pt] 100.07
945.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.20 84.09 28.92 37.04 48.51 53.35
Gas phase thermo for CC(=O)C(=O)C=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)H). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(945) SX(945) CC(=O)C(=O)C=O.[Pt] 100.07
946.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.76 55.86 29.21 40.24 54.68 60.46
Gas phase thermo for CC([O])C(=O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from Pt111
 SX(946) SX(946) CC(O[Pt])C(=O)C=O 101.08
947.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.61 51.02 30.35 41.93 56.69 61.86
Gas phase thermo for C[CH]OC(=O)C=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(CCsJOC(O)).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111
 SX(947) SX(947) CC([Pt])OC(=O)C=O 101.08
948.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.13 58.39 20.64 28.14 40.78 46.91
Gas phase thermo for propanal from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3CR3)*)
Binding energy corrected by LSR () from Pt111
 SX(948) SX(948) CCC=O.[Pt] 58.08
949.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.38 63.98 19.46 27.46 40.49 46.70
Gas phase thermo for acetone from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(949) SX(949) CC(C)=O.[Pt] 58.08
950.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.29 62.18 34.59 45.67 59.06 65.00
Gas phase thermo for O=[C]CC(=O)CC=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-
OdCsCs) + group(Cds-OdCsH) + group(Cds-OdCsH) + radical(C=OCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(950) SX(950) O=CCC([Pt])(CC(=O)[Pt])O[Pt] 113.09
951.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.38 58.89 34.82 46.38 60.09 65.90
Gas phase thermo for CC(=O)C(=O)C[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-(Cds-O2d)HHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(951) SX(951) CC(=O)C([Pt])(CC(=O)[Pt])O[Pt] 113.09
952.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.40 62.46 34.42 47.12 62.25 69.00
Gas phase thermo for CC([O])C(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(C=OCOJ) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(O-*CR3)) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 SX(952) SX(952) CC(O[Pt])C(=O)CC(=[Pt])O[Pt] 114.10
953.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.98 58.15 36.01 48.86 64.08 70.73
Gas phase thermo for C[CH]OC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-CsHHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(CCsJOC(O)) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R2OR)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(953) SX(953) CC([Pt])OC(=O)CC(=[Pt])O[Pt] 114.10
954.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.47 71.53 36.87 48.00 63.15 68.88
Gas phase thermo for CC([O])O[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCOJ) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(954) SX(954) CC(O[Pt])OC(=[Pt])CC(=O)[Pt] 114.10
955.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.74 75.97 36.88 49.40 65.09 71.15
Gas phase thermo for C[CH]OO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCsJOOC) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(955) SX(955) CC([Pt])OOC(=[Pt])CC(=O)[Pt] 114.10
956.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.00 57.19 32.45 43.97 58.44 65.22
Gas phase thermo for CC([O])[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-(Cds-O2d)CsHH)
+ group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CC(C)OJ) + radical(CCJ2_triplet)
+ radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RCR3) + H298(adsorptionPt111(C-*RO)) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(956) SX(956) CC(O[Pt])C(=[Pt])CC(=O)[Pt] 98.10
957.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.21 59.34 35.19 45.88 58.41 63.95
Gas phase thermo for C[CH]O[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH)
+ group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCsJOCs) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C=*ROR)) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(957) SX(957) CC([Pt])OC(=[Pt])CC(=O)[Pt] 98.10
958.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.08 45.96 27.98 38.94 53.05 59.60
Gas phase thermo for CC([O])C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) +
group(Cds-OdCsH) + radical(CC(C)OJ) + radical(CCCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(958) SX(958) CC(CC(=[Pt])O[Pt])O[Pt] 86.09
959.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.37 44.29 29.23 40.71 54.06 59.88
Gas phase thermo for C[CH]OC[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) +
group(Cds-OdCsH) + radical(CCsJOCs) + radical(CsCJ=O). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*R2OR)) Binding energy corrected by LSR (0.75C+0.50O)
from Pt111
 SX(959) SX(959) CC([Pt])OCC(=[Pt])O[Pt] 86.09
960.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.05 68.11 30.95 41.88 60.10 67.65
Gas phase thermo for COC([O])CC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(960) SX(960) COC(CC=O)O[Pt] 103.10
961.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.94 66.38 30.40 42.26 59.36 67.06
Gas phase thermo for COC([O])C(C)=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)HHH) +
group(Cs-OsHHH) + group(Cds-OdCsCs) + radical(C=OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(961) SX(961) COC(O[Pt])C(C)=O 103.10
962.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.38 64.11 31.87 44.75 61.95 68.94
Gas phase thermo for CO[CH]OCC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cds-OdCsH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(962) SX(962) COC([Pt])OCC=O 103.10
963.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.33 62.11 29.57 42.89 62.12 70.00
Gas phase thermo for CO[CH]OC(C)=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) +
group(Cs-(Cds-O2d)HHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(963) SX(963) COC([Pt])OC(C)=O 103.10
964.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.00 54.45 31.62 44.85 63.47 70.93
Gas phase thermo for CC([O])COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CC(C)OJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(964) SX(964) CC(COC=O)O[Pt] 103.10
965.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.28 50.53 32.79 48.68 64.63 71.51
Gas phase thermo for C[CH]OCOC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(CCsJOCs). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(965) SX(965) CC([Pt])OCOC=O 103.10
966.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.29 57.99 29.55 42.35 61.51 69.70
Gas phase thermo for COC(=O)C(C)[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-
CsHHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(966) SX(966) COC(=O)C(C)O[Pt] 103.10
967.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.61 52.57 31.88 45.94 63.51 70.24
Gas phase thermo for C[CH]OC(=O)OC from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-
CsHHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(CCsJOC(O)). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(967) SX(967) COC(=O)OC(C)[Pt] 103.10
968.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.17 62.48 34.04 46.22 65.32 73.50
Gas phase thermo for COC([O])C(C)[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CC(C)OJ) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (1.00O) from Pt111
 SX(968) SX(968) COC(O[Pt])C(C)O[Pt] 104.10
969.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.39 62.56 33.05 43.72 64.56 72.28
Gas phase thermo for C[CH]OC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-OsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CCsJOCs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(969) SX(969) COC(O[Pt])OC(C)[Pt] 104.10
970.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.96 70.20 33.19 46.22 65.06 73.19
Gas phase thermo for CO[CH]OC(C)[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CCOJ) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.25C+0.50O) from Pt111
 SX(970) SX(970) COC([Pt])OC(C)O[Pt] 104.10
971.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.40 67.63 35.17 49.05 67.67 75.51
Gas phase thermo for C[CH]OO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CCsJOOC) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R3)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(971) SX(971) COC([Pt])OOC(C)[Pt] 104.10
972.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.91 51.15 31.80 44.27 61.04 68.88
Gas phase thermo for CO[CH]C(C)[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CC(C)OJ) + radical(CCsJOCs).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(O-*CR3)) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(972) SX(972) COC([Pt])C(C)O[Pt] 88.11
973.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.69 51.00 33.51 45.54 60.93 68.37
Gas phase thermo for C[CH]O[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CCsJOCs) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C-*R3)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(973) SX(973) COC([Pt])OC(C)[Pt] 88.11
974.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-174.27 38.78 23.40 33.52 46.49 51.71
Gas phase thermo for O=CCC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cds-OdCsOs) +
group(Cds-OdCsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(974) SX(974) O=CCC(O)([Pt])O[Pt] 88.06
975.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.63 35.46 24.48 34.73 47.58 52.01
Gas phase thermo for CC(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(975) SX(975) CC(=O)C(O)([Pt])O[Pt] 88.06
976.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.41 47.42 27.21 39.65 50.04 54.21
Gas phase thermo for CC([O])O[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CCOJ) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*R)) Binding energy corrected by
LSR (0.50C+0.50O) from Pt111
 SX(976) SX(976) CC(O[Pt])OC(O)=[Pt] 89.07
977.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.85 54.81 29.93 42.57 52.88 56.78
Gas phase thermo for C[CH]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CCsJOOC) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(977) SX(977) CC([Pt])OOC(O)=[Pt] 89.07
978.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.03 42.96 26.55 35.45 45.26 49.47
Gas phase thermo for CC([O])[C]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(978) SX(978) CC(O[Pt])C(O)=[Pt] 73.07
979.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.15 38.18 28.23 39.14 46.10 49.65
Gas phase thermo for C[CH]O[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(CCsJOCs) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(979) SX(979) CC([Pt])OC(O)=[Pt] 73.07
980.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.39 49.28 29.39 40.56 56.79 64.42
Gas phase thermo for CC([O])CC=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) +
group(Cds-OdCsH) + radical(CC(C)OJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(980) SX(980) CC(CC=O)O[Pt] 87.10
981.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.40 51.43 27.56 39.15 55.74 63.12
Gas phase thermo for CC(=O)C(C)[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(C=OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(981) SX(981) CC(=O)C(C)O[Pt] 87.10
982.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.33 47.99 29.93 41.89 57.73 64.43
Gas phase thermo for C[CH]OCC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) +
group(Cds-OdCsH) + radical(CCsJOCs). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(982) SX(982) CC([Pt])OCC=O 87.10
983.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.99 46.63 27.88 40.31 57.74 65.12
Gas phase thermo for C[CH]OC(C)=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs) + radical(CCsJOC(O)). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(983) SX(983) CC(=O)OC(C)[Pt] 87.10
984.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.21 48.35 23.34 32.45 46.43 51.97
Gas phase thermo for CC([O])C([O])=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-
CsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (1.00O) from Pt111
 SX(984) SX(984) CC(O[Pt])C(=O)O[Pt] 88.06
985.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.23 43.46 25.65 35.52 46.84 51.12
Gas phase thermo for C[CH]OC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-
CsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(CCsJOC(O)). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(985) SX(985) CC([Pt])OC(=O)O[Pt] 88.06
986.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-124.86 55.21 23.04 32.53 47.00 52.08
Gas phase thermo for CC([O])O[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cds-OdOsH) + radical(CCOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(986) SX(986) CC(O[Pt])OC(=O)[Pt] 88.06
987.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.26 51.50 25.43 37.41 50.84 55.76
Gas phase thermo for C[CH]OO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cds-OdOsH) + radical(CCsJOOC) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C-*R3)) Binding energy corrected by LSR (0.50C) from Pt111
 SX(987) SX(987) CC([Pt])OOC(=O)[Pt] 88.06
988.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.81 27.12 18.06 25.64 35.66 40.49
Gas phase thermo for methylketene from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(988) SX(988) CC([Pt])C(=O)[Pt] 56.06
989.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.72 48.94 20.99 29.46 39.50 44.45
Gas phase thermo for CC([O])[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) +
radical(C=OCOJ) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*RO) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(989) SX(989) CC(O[Pt])C(=O)[Pt] 72.06
990.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.88 38.23 23.55 32.12 41.04 45.16
Gas phase thermo for C[CH]O[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical(CCsJOC(O)H) + radical((O)CJOCC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) + H298(adsorptionPt111(C-*R3))
Binding energy corrected by LSR (0.50C) from Pt111
 SX(990) SX(990) CC([Pt])OC(=O)[Pt] 72.06
991.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.44 33.83 22.01 30.75 41.72 46.38
Gas phase thermo for CC=C([O])[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) +
group(Cds-CdsCsH) + group(Cds-CdsCsCs) + radical(C=COJ) + radical(C=COJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2CR3) + H298(adsorptionPt111(O-*R)) Binding energy corrected
by LSR (0.25C+0.50O) from Pt111
 SX(991) SX(991) CC([Pt])C(=O)O[Pt] 72.06
992.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.03 49.01 23.04 32.43 46.99 53.12
Gas phase thermo for C[CH]C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + radical(CCOJ) + radical(CCJCO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2CR3) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(992) SX(992) CC([Pt])C(O)O[Pt] 74.08
993.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.30 38.45 17.87 26.77 41.83 48.59
Gas phase thermo for C[CH]C[O] from Thermo library: DFT_QCI_thermo +
radical(CCOJ) + radical(CCJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2CR3) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(993) SX(993) CC([Pt])CO[Pt] 58.08
994.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.47 27.12 18.06 25.64 35.66 40.49
Gas phase thermo for methylketene from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites were unaccounted for with
adsorption corrections!The H298 is very likely overestimated as a result!)
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(994) SX(994) CC([Pt])C(=[Pt])O[Pt] 56.06
995.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.74 39.91 20.64 29.67 39.65 44.61
Gas phase thermo for CC([O])[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) +
radical(C=OCOJ) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.50C+1.00O) from Pt111
 SX(995) SX(995) CC(O[Pt])C(=[Pt])O[Pt] 72.06
996.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.68 33.41 23.73 32.83 41.20 45.23
Gas phase thermo for C[CH]O[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical(CCsJOC(O)H) + radical((O)CJOCC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R2OR))
Binding energy corrected by LSR (0.75C+0.50O) from Pt111
 SX(996) SX(996) CC([Pt])OC(=[Pt])O[Pt] 72.06
997.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.94 29.81 19.63 28.20 40.01 45.54
Gas phase thermo for CH3CHCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
WARNING(1 surface sites were unaccounted for with adsorption corrections!The
H298 is very likely overestimated as a result!) Binding energy corrected by LSR
(0.50C+0.50O) from Pt111
 SX(997) SX(997) CC([Pt])C([Pt])O[Pt] 57.07
998.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.70 38.06 24.13 33.90 45.53 50.76
Gas phase thermo for CH3CHOCHO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.25C+1.00O) from
Pt111
 SX(998) SX(998) CC(O[Pt])C([Pt])O[Pt] 73.07
999.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.97 32.86 23.29 33.77 45.78 50.97
Gas phase thermo for C[CH]OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical(CCsJOC(O)H). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*R2OR)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(999) SX(999) CC([Pt])OC([Pt])O[Pt] 73.07
1000.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.04 65.00 33.18 43.22 58.71 64.38
Gas phase thermo for CC([O])O[C]C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3)) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+1.00O) from
Pt111
 SX(1000) SX(1000) CC(O[Pt])OC(=[Pt])CO[Pt] 102.09
1001.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.31 69.44 33.23 44.56 60.67 66.66
Gas phase thermo for C[CH]OO[C]C[O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(CCsJOOC) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.75C+0.50O) from
Pt111
 SX(1001) SX(1001) CC([Pt])OOC(=[Pt])CO[Pt] 102.09
1002.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.84 64.09 35.14 46.66 62.00 68.21
Gas phase thermo for CC([O])O[C]CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(1002) SX(1002) CC(O[Pt])OC(=[Pt])CO 103.10
1003.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.11 68.53 35.12 48.01 64.00 70.39
Gas phase thermo for C[CH]OO[C]CO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCsJOOC) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(1003) SX(1003) CC([Pt])OOC(=[Pt])CO 103.10
1004.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.44 58.14 31.61 44.37 56.80 62.08
Gas phase thermo for CC([O])O[C]=C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) +
radical(CCOJ) + radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(1004) SX(1004) CC(O[Pt])OC(=[Pt])C=O 101.08
1005.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.62 68.87 30.09 42.38 56.85 62.63
Gas phase thermo for C[CH]OO[C]=C[O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) +
radical(C=COJ) + radical(CCsJOOC) + radical(C=CJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(1005) SX(1005) CC([Pt])OOC(=[Pt])C=O 101.08
1006.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.71 52.65 30.12 43.20 58.52 63.96
Gas phase thermo for CC=C([O])C[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)(Cds-Cds)HH) + group(Cs-(Cds-Cds)HHH) +
group(Cds-CdsCsOs) + group(Cds-CdsCsH) + group(Cds-OdCsH) + radical(C=C(C)OJ) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) + H298(adsorptionPt111(C-*R2C-*R2)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(1006) SX(1006) CC([Pt])C([Pt])(CC(=O)[Pt])O[Pt] 98.10
1007.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.21 66.90 35.44 48.05 62.66 69.27
Gas phase thermo for CC([O])C(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(C=OCOJ) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (0.50C+1.00O) from Pt111
 SX(1007) SX(1007) CC(O[Pt])C([Pt])(CC(=O)[Pt])O[Pt] 114.10
1008.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.08 58.15 36.01 48.86 64.08 70.73
Gas phase thermo for C[CH]OC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-CsHHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(CCsJOC(O)) +
radical(C=OCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(R*bidentate)) Binding energy
corrected by LSR (0.75C+0.50O) from Pt111
 SX(1008) SX(1008) CC([Pt])OC([Pt])(CC(=O)[Pt])O[Pt] 114.10
1009.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.99 65.36 36.35 47.99 63.08 68.88
Gas phase thermo for CC([O])O[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCOJ) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (1.00C+1.00O)
from Pt111
 SX(1009) SX(1009) CC(O[Pt])OC(=[Pt])CC(=[Pt])O[Pt] 114.10
1010.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
73.30 62.78 38.33 50.91 65.59 71.28
Gas phase thermo for C[CH]OO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCsJOOC) +
radical(CH2_triplet) + radical(CCCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(R*bidentate)) Binding energy corrected by LSR (1.25C+0.50O)
from Pt111
 SX(1010) SX(1010) CC([Pt])OOC(=[Pt])CC(=[Pt])O[Pt] 114.10
1011.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.37 56.48 27.90 40.00 59.38 67.80
Gas phase thermo for C[CH]C([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCJCO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2CR3) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(1011) SX(1011) COC(O[Pt])C(C)[Pt] 88.11
1012.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.58 40.06 22.06 31.89 45.29 51.10
Gas phase thermo for C[CH]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-
OdCsOs) + radical(CCJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2C-*R2) WARNING(1 surface sites were unaccounted
for with adsorption corrections!The H298 is very likely overestimated as a
result!) Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(1012) SX(1012) CC([Pt])C(O)([Pt])O[Pt] 73.07
1013.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-187.94 43.51 24.24 35.96 49.98 56.04
Gas phase thermo for CC([O])C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-
CsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.25C+1.00O) from
Pt111
 SX(1013) SX(1013) CC(O[Pt])C(O)([Pt])O[Pt] 89.07
1014.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-205.26 38.58 27.89 40.09 51.91 56.33
Gas phase thermo for C[CH]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-
CsHHH) + group(Cds-OdOsOs) + radical(CCsJOC(O)). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C-*R2OR)) Binding energy corrected by LSR (0.50C+0.50O)
from Pt111
 SX(1014) SX(1014) CC([Pt])OC(O)([Pt])O[Pt] 89.07
1015.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.51 48.99 31.52 44.23 61.58 69.49
Gas phase thermo for CC([O])C(C)[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CC(C)OJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) + H298(adsorptionPt111(O-*CR3)) Binding energy corrected
by LSR (1.00O) from Pt111
 SX(1015) SX(1015) CC(O[Pt])C(C)O[Pt] 88.11
1016.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.90 54.08 31.17 43.39 60.82 68.63
Gas phase thermo for C[CH]OC(C)[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCOJ) + radical(CCsJOCs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(1016) SX(1016) CC([Pt])OC(C)O[Pt] 88.11
1017.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.81 60.28 30.53 43.72 63.30 71.33
Gas phase thermo for C[CH]OO[CH]C from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCsJOOC) + radical(CCsJOOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) + H298(adsorptionPt111(C-*R3)) Binding energy corrected
by LSR (0.50C) from Pt111
 SX(1017) SX(1017) CC([Pt])OOC(C)[Pt] 88.11
1018.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.70 44.38 25.36 38.02 55.42 63.75
Gas phase thermo for C[CH]C(C)[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(CC(C)OJ) + radical(CCJCO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2CR3) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(1018) SX(1018) CC([Pt])C(C)O[Pt] 72.11
1019.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.64 41.86 30.31 41.81 56.52 63.69
Gas phase thermo for C[CH]O[CH]C from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(CCsJOCs) + radical(CCsJOCs). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) +
H298(adsorptionPt111(C-*R2OR)) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(1019) SX(1019) CC([Pt])OC(C)[Pt] 72.11
1020.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.05 68.09 15.78 21.44 30.34 34.86
Thermo library: DFT_QCI_thermo
 S(1020) S(1020) C[CH]O 45.06
1021.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.86 62.18 15.03 20.48 27.45 31.17
Thermo library: DFT_QCI_thermo
 S(1021) S(1021) C=CO 44.05
1022.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.09 36.69 16.38 23.29 33.45 38.52
Gas phase thermo for CH2CH2OH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(1022) SX(1022) OCC[Pt] 45.06
1023.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.41 29.04 15.59 22.24 29.43 33.30
Gas phase thermo for ethenol from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR () from Pt111
 SX(1023) SX(1023) C=CO.[Pt] 44.05
1024.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.98 25.29 16.98 23.29 30.40 33.75
Gas phase thermo for C[C]O from Thermo library: DFT_QCI_thermo +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(1024) SX(1024) CC(O)=[Pt] 44.05
1025.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-145.34 54.45 23.94 34.59 49.64 55.38
Gas phase thermo for CC(O)C([O])=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-
CsHHH) + group(Cds-OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(1025) SX(1025) CC(O)C(=O)O[Pt] 89.07
1026.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.75 54.30 24.97 35.90 50.24 55.86
Gas phase thermo for CC(O)O[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(1026) SX(1026) CC(O)OC(=O)[Pt] 89.07
1027.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.56 46.37 26.60 35.82 50.90 58.20
Gas phase thermo for CC(O)C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(1027) SX(1027) CC(O)CO[Pt] 75.09
1028.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.05 45.40 26.15 36.72 51.46 57.73
Gas phase thermo for [CH2]OC(C)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(1028) SX(1028) CC(O)OC[Pt] 75.09
1029.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.76 63.35 29.33 40.03 54.83 61.71
Gas phase thermo for CC(O)C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(1029) SX(1029) CC(O)C(O)O[Pt] 91.09
1030.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.51 61.82 30.33 41.89 56.18 62.30
Gas phase thermo for CC(O)O[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(1030) SX(1030) CC(O)OC(O)[Pt] 91.09
1031.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.10 70.82 34.26 47.54 67.30 76.28
Gas phase thermo for COC([O])C(C)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(1031) SX(1031) COC(O[Pt])C(C)O 105.11
1032.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.84 69.30 35.17 49.47 68.59 76.84
Gas phase thermo for CO[CH]OC(C)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(1032) SX(1032) COC([Pt])OC(C)O 105.11
1033.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.17 76.06 20.49 27.93 38.57 43.74
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH)
 S(1033) S(1033) CC(O)O 62.07
1034.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.57 69.14 22.41 30.01 40.58 45.75
Gas phase thermo for CC(O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(1034) SX(1034) CC(O)O.[Pt] 62.07
1036.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.25 22.23 24.96 32.34 41.73 45.25
Gas phase thermo for [C-]=[O+]C(C)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(Cs-CsHHH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(0.75C) from Pt111
 SX(1036) SX(1036) CC(O)OC#[Pt] 73.07
1037.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.18 83.22 21.53 31.18 44.06 49.96
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsHHH) + group(Cds-OdCsH)
 S(1037) S(1037) CC(O)C=O 74.08
1038.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.10 45.62 26.72 36.23 47.99 52.74
Gas phase thermo for [CH]OC(C)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(1038) SX(1038) CC(O)OC=[Pt] 74.08
1039.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.27 54.39 22.91 33.00 46.03 51.97
Gas phase thermo for CC(O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(1039) SX(1039) CC(O)C=O.[Pt] 74.08
1040.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-140.73 88.06 24.83 35.34 50.45 56.13
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdOsH)
 S(1040) S(1040) CC(O)OC=O 90.08
1041.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.13 81.14 26.75 37.42 52.47 58.15
Gas phase thermo for CC(O)OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(1041) SX(1041) CC(O)OC=O.[Pt] 90.08
1042.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.23 88.81 24.76 35.82 50.20 56.31
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs)
 S(1042) S(1042) CC(O)C(=O)O 90.08
1043.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.29 46.51 29.17 43.04 53.34 58.01
Gas phase thermo for CC(O)O[C]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C) from Pt111
 SX(1043) SX(1043) CC(O)OC(O)=[Pt] 90.08
1044.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.32 59.98 26.14 37.65 52.17 58.31
Gas phase thermo for CC(O)C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-
CsHHH) + group(Cds-OdCsOs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from
Pt111
 SX(1044) SX(1044) CC(O)C(=O)O.[Pt] 90.08
1045.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.51 45.37 23.10 33.20 48.01 55.54
Gas phase thermo for ipropanol from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(1045) SX(1045) CC(C)O.[Pt] 60.10
1046.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.50 84.91 25.35 35.47 51.09 58.24
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH)
 S(1046) S(1046) COC(C)O 76.09
1047.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-110.59 56.08 26.73 37.30 53.03 60.25
Gas phase thermo for COC(C)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) +
group(Cs-OsHHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(1047) SX(1047) COC(C)O.[Pt] 76.09
1048.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.45 57.24 27.80 38.30 52.94 60.39
Gas phase thermo for CC(O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(1048) SX(1048) CC(O)CO.[Pt] 76.09
1049.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-144.87 90.94 30.55 43.87 57.28 63.87
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsOsHH)
 S(1049) S(1049) CC(O)OCO 92.09
1050.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.27 84.02 32.50 45.90 59.36 65.86
Gas phase thermo for CC(O)OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsOsHH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR
() from Pt111
 SX(1050) SX(1050) CC(O)OCO.[Pt] 92.09
1051.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.88 39.29 22.20 32.41 43.43 48.80
Gas phase thermo for CC(O)[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(1051) SX(1051) CC(O)C(=[Pt])O[Pt] 73.07
1052.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.76 41.74 23.60 34.97 48.10 54.14
Gas phase thermo for CC(O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(1052) SX(1052) CC(O)C([Pt])O[Pt] 74.08
1053.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.36 86.07 26.42 36.48 50.98 58.38
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH)
 S(1053) S(1053) CC(O)CO 76.09
1054.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.92 64.09 35.14 46.66 62.00 68.21
Gas phase thermo for CC(O)O[C]C[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(1054) SX(1054) CC(O)OC(=[Pt])CO[Pt] 103.10
1055.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.35 70.62 38.83 51.45 66.43 72.71
Gas phase thermo for CC(O)O[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(1055) SX(1055) CC(O)OC(=[Pt])CC(=O)[Pt] 115.11
1056.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.50 100.71 31.79 44.78 61.30 68.54
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) +
group(Cds-OdCsCs)
 S(1056) S(1056) CC(O)C(=O)CO 104.10
1057.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.73 63.18 37.08 50.06 65.32 71.97
Gas phase thermo for CC(O)O[C]CO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(1057) SX(1057) CC(O)OC(=[Pt])CO 104.10
1058.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.59 71.88 33.17 46.60 63.26 70.55
Gas phase thermo for CC(O)C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(1058) SX(1058) CC(O)C(=O)CO.[Pt] 104.10
1059.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.89 95.85 28.72 40.18 55.31 61.07
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H)
 S(1059) S(1059) CC(O)C(=O)C=O 102.09
1060.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.32 57.23 33.57 47.78 60.09 65.88
Gas phase thermo for CC(O)O[C]=C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-
CsOsOsH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) +
radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(1060) SX(1060) CC(O)OC(=[Pt])C=O 102.09
1061.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.98 67.02 30.09 42.01 57.27 63.06
Gas phase thermo for CC(O)C(=O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 SX(1061) SX(1061) CC(O)C(=O)C=O.[Pt] 102.09
1062.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.42 74.20 21.72 31.38 46.05 53.53
Thermo library: DFT_QCI_thermo
 S(1062) S(1062) CC(C)O 60.10
1063.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-140.09 66.28 37.02 50.76 66.53 73.43
Gas phase thermo for CC(O)C(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) + H298(adsorptionPt111(C-*RO)) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(1063) SX(1063) CC(O)C([Pt])(CC(=O)[Pt])O[Pt] 115.11
1064.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.38 64.45 38.29 51.41 66.39 72.65
Gas phase thermo for CC(O)O[C]C[C]=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-(Cds-O2d)CsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*ROR)) Binding energy
corrected by LSR (1.00C+0.50O) from Pt111
 SX(1064) SX(1064) CC(O)OC(=[Pt])CC(=[Pt])O[Pt] 115.11
1065.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-150.02 67.86 32.13 45.71 64.83 72.78
Gas phase thermo for CC(O)COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR
() from Pt111
 SX(1065) SX(1065) CC(O)COC=O.[Pt] 104.10
1066.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.51 69.15 30.33 44.21 63.93 72.28
Gas phase thermo for COC(=O)C(C)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-
CsHHH) + group(Cs-OsHHH) + group(Cds-OdCsOs). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected
by LSR () from Pt111
 SX(1066) SX(1066) COC(=O)C(C)O.[Pt] 104.10
1067.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-198.07 42.89 25.80 38.71 53.76 60.23
Gas phase thermo for CC(O)C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-
CsHHH) + group(Cds-OdCsOs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(1067) SX(1067) CC(O)C(O)([Pt])O[Pt] 90.08
1068.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.40 62.69 29.86 41.43 58.15 66.24
Gas phase thermo for CC(O)CC=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) +
group(Cds-OdCsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(1068) SX(1068) CC(O)CC=O.[Pt] 88.11
1069.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.62 62.59 28.34 41.05 58.07 65.79
Gas phase thermo for CC(=O)C(C)O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected
by LSR () from Pt111
 SX(1069) SX(1069) CC(=O)C(C)O.[Pt] 88.11
1070.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.44 52.00 32.75 46.01 64.24 72.89
Gas phase thermo for CC([O])C(C)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CC(C)OJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(1070) SX(1070) CC(O)C(C)O[Pt] 89.11
1071.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-116.79 53.17 33.22 46.62 64.38 72.32
Gas phase thermo for C[CH]OC(C)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCsJOCs). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(1071) SX(1071) CC(O)OC(C)[Pt] 89.11
1072.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.37 92.85 31.87 45.05 63.65 72.72
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH)
 S(1072) S(1072) CC(O)C(C)O 90.12
1073.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.46 64.02 33.25 46.87 65.61 74.73
Gas phase thermo for CC(O)C(C)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsOsH) +
group(Cs-CsHHH) + group(Cs-CsHHH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR
() from Pt111
 SX(1073) SX(1073) CC(O)C(C)O.[Pt] 90.12
1074.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.94 85.21 21.15 29.53 39.85 44.88
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CCCJ=O)
 S(1074) S(1074) CC(O)[C]=O 73.07
1075.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-15.14 68.58 16.43 22.31 31.73 36.27
Thermo library: DFT_QCI_thermo
 S(1075) S(1075) CC=C=O 56.06
1076.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.94 72.19 23.03 30.33 37.94 41.94
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) +
group(Cs-(Cds-Cdd-O2d)HHH) + group(Cds-(Cdd-O2d)CsOs) + missing(Cdd-CdO2d)
 S(1076) S(1076) CC(O)=C=O 72.06
1077.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.70 39.46 21.06 30.60 44.67 50.68
Gas phase thermo for C[CH]C(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-
OdCsOs) + radical(CCJCO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2CR3) Binding energy corrected by LSR (0.25C)
from Pt111
 SX(1077) SX(1077) CC([Pt])C(=O)O 73.07
1078.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.80 33.59 25.18 35.88 45.15 50.72
Gas phase thermo for CC([O])=CO from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) +
group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(C=C(C)OJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(1078) SX(1078) CC(=O)C(O)[Pt] 73.07
1079.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.02 32.61 24.90 36.13 45.91 51.09
Gas phase thermo for CC(O)=C[O] from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)HHH) +
group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(C=COJ). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(1079) SX(1079) CC(O)([Pt])C=O 73.07
1080.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.54 61.66 18.34 24.38 33.77 38.26
Gas phase thermo for methylketene from Thermo library: DFT_QCI_thermo.
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(1080) SX(1080) CC=C=O.[Pt] 56.06
1081.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.34 65.27 24.92 32.43 39.90 43.99
Gas phase thermo for CC(O)=C=O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cs-(Cds-Cdd-O2d)HHH) +
group(Cds-(Cdd-O2d)CsOs) + missing(Cdd-CdO2d). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by
LSR () from Pt111
 SX(1081) SX(1081) CC(O)=C=O.[Pt] 72.06
1082.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.59 70.19 32.95 45.18 59.06 63.65
Gas phase thermo for CC(O)C(=O)C([O])=O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-
CsHHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s) +
radical(C=OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(1082) SX(1082) CC(O)C(=O)C(=O)O[Pt] 117.08
1083.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-157.47 74.06 30.79 43.17 57.95 63.77
Gas phase thermo for CC(O)C(=O)O[C]=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsHHH) + group(Cds-OdCsOs) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(1083) SX(1083) CC(O)C(=O)OC(=O)[Pt] 117.08
1084.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.36 60.72 32.33 44.78 60.78 67.92
Gas phase thermo for CC(O)C(=O)C[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + radical(C=OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(1084) SX(1084) CC(O)C(=O)CO[Pt] 103.10
1085.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.49 57.52 30.72 44.88 62.81 69.85
Gas phase thermo for [CH2]OC(=O)C(C)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-
CsHHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(CsJOC(O)C). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(1085) SX(1085) CC(O)C(=O)OC[Pt] 103.10
1086.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.04 79.17 34.73 48.13 64.42 71.32
Gas phase thermo for CC(O)C(=O)C([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(1086) SX(1086) CC(O)C(=O)C(O)O[Pt] 119.10
1087.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-177.43 74.89 33.81 48.94 66.82 74.40
Gas phase thermo for CC(O)C(=O)O[CH]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + group(Cds-
OdCsOs) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from
Pt111
 SX(1087) SX(1087) CC(O)C(=O)OC(O)[Pt] 119.10
1088.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.37 86.64 39.59 55.72 76.82 85.88
Gas phase thermo for COC([O])C(=O)C(C)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-OdCsCs) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(1088) SX(1088) COC(O[Pt])C(=O)C(C)O 133.12
1089.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-171.76 82.36 38.77 56.37 79.52 88.86
Gas phase thermo for CO[CH]OC(=O)C(C)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + group(Cs-OsHHH)
+ group(Cds-OdCsOs) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(1089) SX(1089) COC([Pt])OC(=O)C(C)O 133.12
1090.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.96 44.59 27.77 37.25 47.88 52.88
Gas phase thermo for CC(O)[C]O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(1090) SX(1090) CC(O)C(O)=[Pt] 74.08
1091.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.01 48.05 29.60 41.43 53.98 59.16
Gas phase thermo for CC(O)[C]OO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-OsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C) from Pt111
 SX(1091) SX(1091) CC(O)C(=[Pt])OO 90.08
1092.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.57 60.94 29.71 41.23 54.44 59.75
Gas phase thermo for CC(O)C(=O)[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C) from Pt111
 SX(1092) SX(1092) CC(O)C(=O)C(=O)[Pt] 101.08
1093.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.59 33.53 29.23 38.26 49.77 54.52
Gas phase thermo for [C-]=[O+]C(=O)C(C)O from Thermo group additivity
estimation: group(O2s-CsH) + group(O2s-CsCs) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsHHH) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C) from Pt111
 SX(1093) SX(1093) CC(O)C(=O)OC#[Pt] 101.08
1094.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.02 58.69 30.26 43.20 58.78 64.80
Gas phase thermo for [CH]OC(=O)C(C)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-
CsHHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(1094) SX(1094) CC(O)C(=O)OC=[Pt] 102.09
1095.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.53 55.21 32.11 44.64 59.79 65.26
Gas phase thermo for CC(O)[C]OC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(1095) SX(1095) CC(O)C(=[Pt])OC=O 102.09
1096.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-170.45 107.82 30.62 42.65 58.09 64.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs)
+ group(Cds-OdOsH)
 S(1096) S(1096) CC(O)C(=O)OC=O 118.09
1097.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.55 58.98 34.22 50.92 67.30 73.00
Gas phase thermo for CC(O)[C]OOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsCsOsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(1097) SX(1097) CC(O)C(=[Pt])OOC=O 118.09
1098.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-181.54 78.99 32.00 44.47 60.05 66.06
Gas phase thermo for CC(O)C(=O)OC=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsHHH) + group(Cds-OdCsOs) + group(Cds-OdOsH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 SX(1098) SX(1098) CC(O)C(=O)OC=O.[Pt] 118.09
1099.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-171.22 101.63 32.58 45.39 61.36 66.94
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)O2s)
 S(1099) S(1099) CC(O)C(=O)C(=O)O 118.09
1100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-148.21 59.58 32.68 50.05 64.09 70.07
Gas phase thermo for CC(O)C(=O)O[C]O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + group(Cds-
OdCsOs) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(1100) SX(1100) CC(O)C(=O)OC(O)=[Pt] 118.09
1101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-137.65 60.93 36.73 51.09 65.62 70.56
Gas phase thermo for CC(O)[C]OC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-
CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsOs) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(1101) SX(1101) CC(O)C(=[Pt])OC(=O)O 118.09
1102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-182.31 72.80 33.96 47.22 63.32 68.95
Gas phase thermo for CC(O)C(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-
CsHHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(1102) SX(1102) CC(O)C(=O)C(=O)O.[Pt] 118.09
1103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.42 97.98 28.95 42.39 61.96 70.28
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
 S(1103) S(1103) COC(=O)C(C)O 104.10
1104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.36 56.96 34.41 48.92 66.77 73.77
Gas phase thermo for COO[C]C(C)O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(1104) SX(1104) COOC(=[Pt])C(C)O 104.10
1105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-188.79 104.01 34.06 50.87 68.04 75.93
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
group(Cds-OdCsOs)
 S(1105) S(1105) CC(O)C(=O)OCO 120.10
1106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.73 62.99 39.52 57.41 72.86 79.42
Gas phase thermo for CC(O)[C]OOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(1106) SX(1106) CC(O)C(=[Pt])OOCO 120.10
1107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-199.88 75.18 35.44 52.70 70.01 77.93
Gas phase thermo for CC(O)C(=O)OCO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + group(Cds-
OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(1107) SX(1107) CC(O)C(=O)OCO.[Pt] 120.10
1108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.59 51.91 29.35 41.45 54.54 59.93
Gas phase thermo for CC(O)C(=O)[C]=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) + radical(CCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(1108) SX(1108) CC(O)C(=O)C(=[Pt])O[Pt] 101.08
1109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.75 63.21 31.96 41.97 53.59 58.03
Gas phase thermo for [C-]=[O+]O[C]C(C)O from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-
CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(CsJ2_singlet-CsH) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C#*R))
Binding energy corrected by LSR (1.25C) from Pt111
 SX(1109) SX(1109) CC(O)C(=[Pt])OOC#[Pt] 101.08
1110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.00 73.27 37.47 48.16 65.80 71.68
Gas phase thermo for CC(O)[C]OC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsOsH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(1110) SX(1110) CC(O)C(=[Pt])OC(O)O[Pt] 119.10
1111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.36 76.57 40.36 54.28 68.71 74.36
Gas phase thermo for CC(O)[C]OO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(OCJO)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(1111) SX(1111) CC(O)C(=[Pt])OOC(O)[Pt] 119.10
1112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.47 54.37 30.75 44.00 59.23 65.26
Gas phase thermo for CC(O)C(=O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy
corrected by LSR (0.25C+0.50O) from Pt111
 SX(1112) SX(1112) CC(O)C(=O)C([Pt])O[Pt] 102.09
1113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.79 57.42 34.17 46.78 60.05 64.31
Gas phase thermo for [CH]OO[C]C(C)O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C=*R2)) Binding energy
corrected by LSR (1.00C) from Pt111
 SX(1113) SX(1113) CC(O)C(=[Pt])OOC=[Pt] 102.09
1114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.66 58.09 37.82 53.18 66.61 73.01
Gas phase thermo for CC(O)[C]OCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from Pt111
 SX(1114) SX(1114) CC(O)C(=[Pt])OCO 104.10
1115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.42 58.28 35.14 48.51 63.70 69.39
Gas phase thermo for CC(O)[C]OC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(OCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R)) Binding energy
corrected by LSR (0.50C+0.50O) from Pt111
 SX(1115) SX(1115) CC(O)C(=[Pt])OCO[Pt] 103.10
1116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.27 66.12 34.80 48.22 64.34 70.36
Gas phase thermo for [CH2]OO[C]C(C)O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CsJOOC) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2)) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(1116) SX(1116) CC(O)C(=[Pt])OOC[Pt] 103.10
1117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.84 77.16 38.59 53.72 72.78 80.23
Gas phase thermo for CC(O)C(=O)O[C]C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH)
+ group(Cds-OdCsOs) + radical(CCOJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*CR3)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(1117) SX(1117) CC(O)C(=O)OC(=[Pt])CO[Pt] 131.11
1118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.05 74.07 40.08 55.01 72.66 80.10
Gas phase thermo for CC(O)[C]OC(=O)C[O] from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*CR3))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(1118) SX(1118) CC(O)C(=[Pt])OC(=O)CO[Pt] 131.11
1119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.35 72.19 40.12 56.11 74.07 80.10
Gas phase thermo for CC(O)[C]OOC[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH)
+ radical(CH2_triplet) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(1119) SX(1119) CC(O)C(=[Pt])OOCC(=O)[Pt] 131.11
1120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.27 83.69 42.31 58.45 77.25 84.71
Gas phase thermo for CC(O)C(=O)O[C]C[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs)
+ group(Cds-OdCsH) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(1120) SX(1120) CC(O)C(=O)OC(=[Pt])CC(=O)[Pt] 143.12
1121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.19 80.50 44.83 59.94 77.62 85.05
Gas phase thermo for CC(O)[C]OC(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsHH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-CsHHH) + group(Cds-
OdCsOs) + group(Cds-OdCsH) + radical(CH2_triplet) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(1121) SX(1121) CC(O)C(=[Pt])OC(=O)CC(=O)[Pt] 143.12
1122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-158.22 113.58 38.74 53.88 72.30 79.81
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs)
 S(1122) S(1122) CC(O)C(=O)C(=O)CO 132.11
1123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.65 76.25 40.64 56.95 76.33 83.93
Gas phase thermo for CC(O)C(=O)O[C]CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH)
+ group(Cds-OdCsOs) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by
LSR (0.50C) from Pt111
 SX(1123) SX(1123) CC(O)C(=O)OC(=[Pt])CO 132.11
1124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.18 73.45 41.65 57.71 76.52 84.25
Gas phase thermo for CC(O)[C]OC(=O)CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(1124) SX(1124) CC(O)C(=[Pt])OC(=O)CO 132.11
1125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.31 84.75 40.12 55.71 74.26 81.82
Gas phase thermo for CC(O)C(=O)C(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(1125) SX(1125) CC(O)C(=O)C(=O)CO.[Pt] 132.11
1126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.23 111.27 36.13 48.59 63.74 70.27
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)H)
 S(1126) S(1126) CC(O)C(=O)C(=O)C=O 130.10
1127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.81 73.27 38.03 54.11 70.06 76.59
Gas phase thermo for CC(O)C(=O)O[C]=C[O] from Thermo group additivity
estimation: group(O2s-(Cds-O2d)(Cds-Cd)) + group(O2s-CsH) + group(O2s-(Cds-Cd)H)
+ group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + group(Cds-
CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(1127) SX(1127) CC(O)C(=O)OC(=[Pt])C=O 130.10
1128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.85 68.55 39.35 53.76 70.31 76.27
Gas phase thermo for CC(O)[C]OC(=O)C=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(1128) SX(1128) CC(O)C(=[Pt])OC(=O)C=O 130.10
1129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.32 82.44 37.51 50.41 65.71 72.28
Gas phase thermo for CC(O)C(=O)C(=O)C=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)H). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from
Pt111
 SX(1129) SX(1129) CC(O)C(=O)C(=O)C=O.[Pt] 130.10
1130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.53 91.42 26.95 39.23 56.10 63.79
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-CsHHH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs)
 S(1130) S(1130) CC(=O)C(C)O 88.11
1131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.30 52.06 32.64 44.80 60.34 67.42
Gas phase thermo for CO[C]C(C)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy
corrected by LSR (0.50C) from Pt111
 SX(1131) SX(1131) COC(=[Pt])C(C)O 88.11
1132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.81 79.15 43.99 59.87 77.48 84.74
Gas phase thermo for CC(O)C(=O)C(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) + radical(C=OCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(1132) SX(1132) CC(O)C(=O)C([Pt])(CC(=O)[Pt])O[Pt] 143.12
1133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.30 77.52 41.83 58.31 77.36 84.61
Gas phase thermo for CC(O)C(=O)O[C]C[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs)
+ group(Cds-OdCsH) + radical(CH2_triplet) + radical(CCCJ=O). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*) +
H298(adsorptionPt111(C=*ROR)) Binding energy corrected by LSR (1.00C+0.50O) from
Pt111
 SX(1133) SX(1133) CC(O)C(=O)OC(=[Pt])CC(=[Pt])O[Pt] 143.12
1134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.21 74.33 44.30 59.90 77.58 85.00
Gas phase thermo for CC(O)[C]OC(=O)C[C]=O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsHH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-CsHHH) + group(Cds-
OdCsOs) + group(Cds-OdCsH) + radical(CH2_triplet) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*ROR)) Binding energy
corrected by LSR (1.00C+0.50O) from Pt111
 SX(1134) SX(1134) CC(O)C(=[Pt])OC(=O)CC(=[Pt])O[Pt] 143.12
1135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.04 82.42 46.20 62.11 78.35 84.30
Gas phase thermo for CC(O)[C]OO[C]C[C]=O from Thermo group additivity
estimation: group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CH2_triplet) + radical(CH2_triplet)
+ radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(C=*R2)) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (1.25C) from Pt111
 SX(1135) SX(1135) CC(O)C(=[Pt])OOC(=[Pt])CC(=O)[Pt] 143.12
1136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-178.15 82.50 37.52 54.00 75.17 82.92
Gas phase thermo for CC(O)C(=O)COC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-
OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(1136) SX(1136) CC(O)C(=O)COC=O.[Pt] 132.11
1137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-177.51 81.97 38.07 53.89 74.87 82.98
Gas phase thermo for COC(=O)C(=O)C(C)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-
CsHHH) + group(Cs-OsHHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)O2s). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from
Pt111
 SX(1137) SX(1137) COC(=O)C(=O)C(C)O.[Pt] 132.11
1138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-121.33 80.74 42.39 55.65 78.30 86.21
Gas phase thermo for COC([O])O[C]C(C)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsOsHH) + group(Cs-OsOsOsH) + group(Cs-CsHHH) + group(Cs-
OsHHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*ROR) +
H298(adsorptionPt111(O-*R)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(1138) SX(1138) COC(O[Pt])OC(=[Pt])C(C)O 133.12
1139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.70 84.05 45.25 61.84 81.14 88.93
Gas phase thermo for CO[CH]OO[C]C(C)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (0.75C) from Pt111
 SX(1139) SX(1139) COC([Pt])OOC(=[Pt])C(C)O 133.12
1140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-221.06 55.71 33.67 48.21 64.97 70.87
Gas phase thermo for CC(O)C(=O)C(=O)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-
CsHHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)O2s). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(1140) SX(1140) CC(O)C(=O)C(O)([Pt])O[Pt] 118.09
1141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-49.15 61.26 39.28 55.28 66.11 69.97
Gas phase thermo for CC(O)[C]OO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH) +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) +
H298(adsorptionPt111(C=*R2)) Binding energy corrected by LSR (1.00C) from Pt111
 SX(1141) SX(1141) CC(O)C(=[Pt])OOC(O)=[Pt] 118.09
1142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.25 78.74 35.10 49.40 68.17 76.13
Gas phase thermo for CC(O)C(=O)CC=O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-CsHHH) + group(Cds-OdCsCs) + group(Cds-OdCsH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 SX(1142) SX(1142) CC(O)C(=O)CC=O.[Pt] 116.12
1143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.34 75.45 35.36 50.05 69.29 77.00
Gas phase thermo for CC(=O)C(=O)C(C)O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(1143) SX(1143) CC(=O)C(=O)C(C)O.[Pt] 116.12
1144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-132.83 71.69 36.75 52.63 73.13 81.98
Gas phase thermo for CC([O])C(=O)C(C)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs)
+ radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O) from Pt111
 SX(1144) SX(1144) CC(O)C(=O)C(C)O[Pt] 117.12
1145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-157.42 66.89 37.07 53.79 75.13 83.98
Gas phase thermo for C[CH]OC(=O)C(C)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsOs) +
radical(CCsJOC(O)). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C) from Pt111
 SX(1145) SX(1145) CC([Pt])OC(=O)C(C)O 117.12
1146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.84 72.26 40.53 55.35 74.52 82.61
Gas phase thermo for CC(O)[C]OC(C)[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) + H298(adsorptionPt111(O-*R))
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(1146) SX(1146) CC(O[Pt])OC(=[Pt])C(C)O 117.12
1147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.12 76.70 40.54 56.59 76.64 84.72
Gas phase thermo for C[CH]OO[C]C(C)O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CCsJOOC) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) + H298(adsorptionPt111(C=*R2))
Binding energy corrected by LSR (0.75C) from Pt111
 SX(1147) SX(1147) CC([Pt])OOC(=[Pt])C(C)O 117.12
1148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.96 110.30 36.15 52.71 73.49 82.65
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + group(Cds-OdCsCs)
 S(1148) S(1148) CC(O)C(=O)C(C)O 118.13
1149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.73 71.35 42.50 58.66 77.93 86.32
Gas phase thermo for CC(O)[C]OC(C)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(1149) SX(1149) CC(O)OC(=[Pt])C(C)O 118.13
1150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.05 81.47 37.53 54.54 75.45 84.66
Gas phase thermo for CC(O)C(=O)C(C)O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-
OdCsCs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(1150) SX(1150) CC(O)C(=O)C(C)O.[Pt] 118.13
1151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.68 123.16 43.20 61.68 84.78 93.83
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs)
 S(1151) S(1151) CC(O)C(=O)C(=O)C(C)O 146.14
1152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-139.65 84.42 46.10 65.51 88.99 98.27
Gas phase thermo for CC(O)[C]OC(=O)C(C)O from Thermo group additivity
estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
Binding energy corrected by LSR (0.50C) from Pt111
 SX(1152) SX(1152) CC(O)C(=O)OC(=[Pt])C(C)O 146.14
1153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-180.77 94.33 44.58 63.50 86.74 95.84
Gas phase thermo for CC(O)C(=O)C(=O)C(C)O from Thermo group additivity
estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)Cs). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 SX(1153) SX(1153) CC(O)C(=O)C(=O)C(C)O.[Pt] 146.14
1154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.06 66.84 15.77 21.60 31.21 35.96
Thermo library: DFT_QCI_thermo
 S(1154) S(1154) CC[O] 45.06
1155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.36 19.55 13.70 20.31 30.05 34.84
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.25C) from
Pt111
 SX(1155) SX(1155) CC[Pt] 29.06
1156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.38 49.69 24.74 35.45 49.31 55.02
Gas phase thermo for CCOC([O])=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-
CsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(1156) SX(1156) CCOC(=O)O[Pt] 89.07
1157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.65 50.76 26.03 39.11 54.05 59.78
Gas phase thermo for CCOO[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(1157) SX(1157) CCOOC(=O)[Pt] 89.07
1158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.34 46.98 25.20 36.73 52.30 59.01
Gas phase thermo for CCOC[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(1158) SX(1158) CCOCO[Pt] 75.09
1159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.36 48.96 25.37 37.11 54.07 61.00
Gas phase thermo for [CH2]OOCC from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(1159) SX(1159) CCOOC[Pt] 75.09
1160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.92 61.97 27.55 36.35 54.49 61.27
Gas phase thermo for CCOC([O])O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-
OsOsOsH) + group(Cs-CsHHH) + radical(OCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O) from Pt111
 SX(1160) SX(1160) CCOC(O)O[Pt] 91.09
1161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.45 59.41 30.95 43.10 58.61 64.93
Gas phase thermo for CCOO[CH]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(1161) SX(1161) CCOOC(O)[Pt] 91.09
1162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-133.25 69.44 32.46 43.84 66.99 75.79
Gas phase thermo for CCOC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-OsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) + radical(OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from Pt111
 SX(1162) SX(1162) CCOC(OC)O[Pt] 105.11
1163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.79 66.89 35.78 50.68 71.03 79.46
Gas phase thermo for CCOO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(1163) SX(1163) CCOOC([Pt])OC 105.11
1164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.65 37.80 21.71 29.26 39.66 44.52
Gas phase thermo for CH3CH2OO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O) from Pt111
 SX(1164) SX(1164) CCOO[Pt] 61.06
1165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.53 75.15 19.95 27.68 39.22 44.75
Thermo library: DFT_QCI_thermo
 S(1165) S(1165) CCOO 62.07
1166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.93 68.23 21.88 29.74 41.28 46.74
Gas phase thermo for CH3CH2OOH from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR4)*)
Binding energy corrected by LSR () from Pt111
 SX(1166) SX(1166) CCOO.[Pt] 62.07
1167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.84 37.79 19.09 26.67 38.35 43.86
Gas phase thermo for CH3CH2CO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding
energy corrected by LSR (0.25C) from Pt111
 SX(1167) SX(1167) CCC(=O)[Pt] 57.07
1168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.20 45.62 21.08 31.12 44.20 50.02
Gas phase thermo for CCO[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical((O)CJOCC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C) from Pt111
 SX(1168) SX(1168) CCOC(=O)[Pt] 73.07
1169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.84 48.75 21.83 30.01 42.53 47.70
Gas phase thermo for [C-]=[O+]OCC from Thermo group additivity estimation:
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-
CsHHH) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (0.75C) from Pt111
 SX(1169) SX(1169) CCOOC#[Pt] 73.07
1170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.00 43.86 21.20 29.83 44.66 50.96
Gas phase thermo for CCC([O])=O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-
OdCsOs) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O) from
Pt111
 SX(1170) SX(1170) CCC(=O)O[Pt] 73.07
1171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.45 77.80 21.04 30.69 45.76 51.98
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-OdOsH)
 S(1171) S(1171) CCOC=O 74.08
1172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.12 40.26 24.67 35.77 49.59 55.00
Gas phase thermo for [CH]OOCC from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsHHH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(1172) SX(1172) CCOOC=[Pt] 74.08
1173.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.64 84.52 25.88 38.55 54.20 60.06
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH)
 S(1173) S(1173) CCOOC=O 90.08
1174.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.04 77.60 27.83 40.58 56.30 62.04
Gas phase thermo for CCOOC=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cds-OdOsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(1174) SX(1174) CCOOC=O.[Pt] 90.08
1175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.97 63.11 23.91 33.12 47.45 53.75
Gas phase thermo for CCC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-
OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3CR3)*) Binding energy corrected by LSR () from Pt111
 SX(1175) SX(1175) CCC(=O)O.[Pt] 74.08
1176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.56 83.52 25.66 37.12 51.62 57.27
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsOs)
 S(1176) S(1176) CCOC(=O)O 90.08
1177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.24 44.10 29.80 44.23 55.78 60.62
Gas phase thermo for CCOO[C]O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsOsHH) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding
energy corrected by LSR (0.50C) from Pt111
 SX(1177) SX(1177) CCOOC(O)=[Pt] 90.08
1178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.65 54.69 27.05 38.95 53.58 59.28
Gas phase thermo for CCOC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-
CsHHH) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from
Pt111
 SX(1178) SX(1178) CCOC(=O)O.[Pt] 90.08
1179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.21 53.88 25.06 35.01 50.28 57.06
Gas phase thermo for CCC([O])O from Thermo group additivity estimation:
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(1179) SX(1179) CCC(O)O[Pt] 75.09
1180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.22 51.56 26.52 37.27 51.42 58.18
Gas phase thermo for CCO[CH]O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(1180) SX(1180) CCOC(O)[Pt] 75.09
1181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.02 35.04 22.89 32.29 46.77 53.65
Gas phase thermo for npropoxy from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*CR3)
Binding energy corrected by LSR (0.50O) from Pt111
 SX(1181) SX(1181) CCCO[Pt] 59.09
1182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.73 34.96 22.21 31.84 46.48 53.22
Gas phase thermo for CH3CH2OCH2 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2OR)
Binding energy corrected by LSR (0.25C) from Pt111
 SX(1182) SX(1182) CCOC[Pt] 59.09
1183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.03 44.69 23.81 33.03 48.02 55.73
Gas phase thermo for EME from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 EMEX(1183) EMEX(1183) CCOC.[Pt] 60.10
1184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.45 82.50 25.97 36.66 53.54 60.94
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsHHH)
 S(1184) S(1184) CCOOC 76.09
1185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.85 75.58 27.94 38.79 55.41 62.98
Gas phase thermo for CCOOC from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsHHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR4)*) Binding energy corrected by LSR () from Pt111
 SX(1185) SX(1185) CCOOC.[Pt] 76.09
1186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.67 51.85 28.15 41.03 54.61 61.72
Gas phase thermo for CCOCO from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(1186) SX(1186) CCOCO.[Pt] 76.09
1187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.81 88.53 31.18 45.05 59.73 66.49
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH)
 S(1187) S(1187) CCOOCO 92.09
1188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.21 81.61 33.13 47.08 61.81 68.48
Gas phase thermo for CCOOCO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-OsOsHH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR
() from Pt111
 SX(1188) SX(1188) CCOOCO.[Pt] 92.09
1189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.86 28.76 18.73 26.89 38.45 44.03
Gas phase thermo for CH3CH2CO from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(1189) SX(1189) CCC(=[Pt])O[Pt] 57.07
1190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.00 32.43 22.52 32.64 44.67 50.18
Gas phase thermo for CCO[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH) +
radical((O)CJOCC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(1190) SX(1190) CCOC(=[Pt])O[Pt] 73.07
1191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.62 32.02 20.89 29.73 42.81 49.00
Gas phase thermo for propanal from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+0.50O) from Pt111
 SX(1191) SX(1191) CCC([Pt])O[Pt] 58.08
1192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-143.29 31.88 22.08 33.58 49.27 55.92
Gas phase thermo for CCOC=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdOsH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(1192) SX(1192) CCOC([Pt])O[Pt] 74.08
1193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.37 61.20 22.80 32.59 47.97 55.45
Gas phase thermo for npropanol from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3CR3)*)
Binding energy corrected by LSR () from Pt111
 SX(1193) SX(1193) CCCO.[Pt] 60.10
1194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.58 80.68 26.76 39.20 52.64 59.71
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + group(Cs-OsOsHH)
 S(1194) S(1194) CCOCO 76.09
1195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.70 58.73 33.01 46.22 63.75 70.36
Gas phase thermo for CCOO[C]C[O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) + H298(adsorptionPt111(O-*CR3)) Binding
energy corrected by LSR (0.50C+0.50O) from Pt111
 SX(1195) SX(1195) CCOOC(=[Pt])CO[Pt] 103.10
1196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.13 65.26 36.74 50.96 68.19 74.86
Gas phase thermo for CCOO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.75C) from Pt111
 SX(1196) SX(1196) CCOOC(=[Pt])CC(=O)[Pt] 115.11
1197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.24 75.01 31.00 42.13 58.33 66.11
Gas phase thermo for CCC(=O)CO from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-
CsHHH) + group(Cds-OdCsCs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR3CR3)*) Binding energy corrected by LSR () from
Pt111
 SX(1197) SX(1197) CCC(=O)CO.[Pt] 88.11
1198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-140.10 96.04 30.64 43.66 62.70 70.91
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
 S(1198) S(1198) CCOC(=O)CO 104.10
1199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.51 57.82 35.11 49.44 67.27 74.10
Gas phase thermo for CCOO[C]CO from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from Pt111
 SX(1199) SX(1199) CCOOC(=[Pt])CO 104.10
1200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.19 67.21 32.01 45.49 64.65 72.90
Gas phase thermo for CCOC(=O)CO from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-CsOsHH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) + group(Cds-OdCsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(1200) SX(1200) CCOC(=O)CO.[Pt] 104.10
1201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.64 70.15 27.96 37.48 52.28 58.64
Gas phase thermo for CCC(=O)C=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)H). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111((CR3CR3)*) Binding energy corrected by LSR () from
Pt111
 SX(1201) SX(1201) CCC(=O)C=O.[Pt] 86.09
1202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.77 91.14 28.25 39.70 56.53 62.88
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 S(1202) S(1202) CCOC(=O)C=O 102.09
1203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.01 58.16 29.94 44.05 59.70 66.49
Gas phase thermo for CCOO[C]=C[O] from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) +
radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C) from Pt111
 SX(1203) SX(1203) CCOOC(=[Pt])C=O 102.09
1204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.86 62.31 29.64 41.55 58.45 64.88
Gas phase thermo for CCOC(=O)C=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR () from Pt111
 SX(1204) SX(1204) CCOC(=O)C=O.[Pt] 102.09
1205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.29 50.96 19.73 28.67 43.34 50.85
Gas phase thermo for C3H8 from Thermo library: DFT_QCI_thermo. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3CR3)*)
Binding energy corrected by LSR () from Pt111
 SX(1205) SX(1205) CCC.[Pt] 44.10
1206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.94 73.52 22.39 31.18 46.12 53.73
Thermo library: DFT_QCI_thermo
 EME(1206) EME(1206) CCOC 60.10
1207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-99.74 55.69 34.28 45.98 61.53 68.93
Gas phase thermo for CCC(=O)C[C]=O from Thermo group additivity estimation:
group(Cs-(Cds-O2d)CsHH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) + group(Cs-CsHHH) +
group(Cds-OdCsCs) + group(Cds-OdCsH) + radical(C=OCCJ=O). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) +
H298(adsorptionPt111(C-*RO)) Binding energy corrected by LSR (0.50C+0.50O) from
Pt111
 SX(1207) SX(1207) CCC([Pt])(CC(=O)[Pt])O[Pt] 99.11
1208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-190.95 57.17 34.82 48.77 67.40 75.56
Gas phase thermo for CCOC(=O)C[C]=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)(Cds-O2d)HH) +
group(Cs-CsHHH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(C=OCCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C-*RO)) Binding energy corrected
by LSR (0.50C+0.50O) from Pt111
 SX(1208) SX(1208) CCOC([Pt])(CC(=O)[Pt])O[Pt] 115.11
1209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.15 62.04 38.91 52.63 68.81 75.29
Gas phase thermo for CCOO[C]C[C]=O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsOsHH) +
group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cds-OdCsH) + radical(CH2_triplet) +
radical(CCCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) + H298(adsorptionPt111(C=*R2)) Binding energy corrected
by LSR (1.00C+0.50O) from Pt111
 SX(1209) SX(1209) CCOOC(=[Pt])CC(=[Pt])O[Pt] 115.11
1210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-144.23 62.47 32.47 48.44 66.40 74.13
Gas phase thermo for CCOCOC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + group(Cds-OdOsH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR
() from Pt111
 SX(1210) SX(1210) CCOCOC=O.[Pt] 104.10
1211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-155.85 63.86 31.24 45.51 65.35 73.25
Gas phase thermo for CCOC(=O)OC from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-
CsHHH) + group(Cs-OsHHH) + group(Cds-OdOsOs). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected
by LSR () from Pt111
 SX(1211) SX(1211) CCOC(=O)OC.[Pt] 104.10
1212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.55 61.35 29.84 42.55 62.79 71.61
Gas phase thermo for CCC([O])OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsHH) + group(Cs-CsOsOsH) +
group(Cs-CsHHH) + group(Cs-OsHHH) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(1212) SX(1212) CCC(OC)O[Pt] 89.11
1213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.56 59.04 31.43 44.75 64.04 72.66
Gas phase thermo for CCO[CH]OC from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(1213) SX(1213) CCOC([Pt])OC 89.11
1214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-157.72 32.30 23.09 33.83 48.96 55.64
Gas phase thermo for CCC(=O)O from Thermo group additivity estimation:
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)CsHH) + group(Cs-CsHHH) + group(Cds-
OdCsOs). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.25C+0.50O) from
Pt111
 SX(1214) SX(1214) CCC(O)([Pt])O[Pt] 74.08
1215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-199.41 37.60 26.71 40.01 55.17 61.20
Gas phase thermo for CCOC(=O)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsHH) + group(Cs-
CsHHH) + group(Cds-OdOsOs). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.25C+0.50O) from Pt111
 SX(1215) SX(1215) CCOC(O)([Pt])O[Pt] 90.08
1216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.28 59.93 29.53 41.73 59.40 67.07
Gas phase thermo for CCOCC=O from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-CsHHH) +
group(Cds-OdCsH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(1216) SX(1216) CCOCC=O.[Pt] 88.11
1217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.23 57.92 27.24 39.88 59.57 68.13
Gas phase thermo for CCOC(C)=O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsOs). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected
by LSR () from Pt111
 SX(1217) SX(1217) CCOC(C)=O.[Pt] 88.11
1218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-104.76 60.96 30.52 43.47 63.42 72.04
Gas phase thermo for CCOC(C)[O] from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O) from Pt111
 SX(1218) SX(1218) CCOC(C)O[Pt] 89.11
1219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.20 59.54 31.20 45.37 66.61 75.29
Gas phase thermo for C[CH]OOCC from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-CsHHH) + radical(CCsJOOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C) from Pt111
 SX(1219) SX(1219) CCOOC(C)[Pt] 89.11
1220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.88 42.53 28.52 41.02 59.59 68.30
Gas phase thermo for CCC(C)[O] from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(CC(C)OJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR
(0.50O) from Pt111
 SX(1220) SX(1220) CCC(C)O[Pt] 73.11
1221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.50 42.91 29.46 41.93 59.76 68.16
Gas phase thermo for C[CH]OCC from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH) + radical(CCsJOCs). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C) from Pt111
 SX(1221) SX(1221) CCOC(C)[Pt] 73.11
1222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.90 69.65 29.59 42.18 61.06 70.18
Gas phase thermo for CCC(C)O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-CsCsOsH) + group(Cs-CsCsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3CR3)*) Binding energy corrected by LSR () from Pt111
 SX(1222) SX(1222) CCC(C)O.[Pt] 74.12
1223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-107.65 93.94 31.44 44.64 64.09 72.95
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH)
 S(1223) S(1223) CCOC(C)O 90.12
1224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.74 65.11 32.83 46.47 66.03 74.97
Gas phase thermo for CCOC(C)O from Thermo group additivity estimation:
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-CsHHH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR3OR)*) Binding energy corrected by LSR
() from Pt111
 SX(1224) SX(1224) CCOC(C)O.[Pt] 90.12
1225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.71 85.98 35.34 50.03 70.68 80.12
Gas phase thermo for CCC(=O)C(C)O from Thermo group additivity estimation:
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsHH) + group(Cs-
CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsCs). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111((CR3CR3)*) Binding energy corrected
by LSR () from Pt111
 SX(1225) SX(1225) CCC(=O)C(C)O.[Pt] 102.13
1226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.57 107.01 35.05 51.53 75.01 84.98
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH)
+ group(Cds-OdCsOs)
 S(1226) S(1226) CCOC(=O)C(C)O 118.13
1227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-52.51 65.99 40.52 58.06 79.84 88.47
Gas phase thermo for CCOO[C]C(C)O from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C) from
Pt111
 SX(1227) SX(1227) CCOOC(=[Pt])C(C)O 118.13
1228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-162.66 78.18 36.43 53.35 76.99 86.98
Gas phase thermo for CCOC(=O)C(C)O from Thermo group additivity estimation:
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-
CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH) + group(Cds-OdCsOs). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR3OR)*)
Binding energy corrected by LSR () from Pt111
 SX(1228) SX(1228) CCOC(=O)C(C)O.[Pt] 118.13
1229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.45 53.47 29.10 41.73 61.49 70.82
Gas phase thermo for CCOCC from Thermo group additivity estimation:
group(O2s-CsCs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) +
group(Cs-CsHHH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111((CR3OR)*) Binding energy corrected by LSR () from Pt111
 SX(1229) SX(1229) CCOCC.[Pt] 74.12
1230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.60 91.53 32.04 45.83 66.55 75.56
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + group(Cs-CsHHH) + group(Cs-CsHHH)
 S(1230) S(1230) CCOOCC 90.12
1231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.00 84.61 33.99 47.97 68.41 77.66
Gas phase thermo for CCOOCC from Thermo group additivity estimation:
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsHH) + group(Cs-CsOsHH) +
group(Cs-CsHHH) + group(Cs-CsHHH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111((CR4)*) Binding energy corrected by LSR
() from Pt111
 SX(1231) SX(1231) CCOOCC.[Pt] 90.12

Reactions (3343)

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Reaction List:

IndexReactionFamily
1. O2(26) + H(25) ⇔ O(27) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+5.8+6.3
Arrhenius(A=(1.04e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(26), OH(28); H(25), O(27); O2(26)+H(25)=O(27)+OH(28) 1.040000e+14 0.000 15.286
2. O(27) + H2(2) ⇔ H(25) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.2+6.9
MultiArrhenius(arrhenius=[Arrhenius(A=(3.818e+12,'cm^3/(mol*s)'), n=0, Ea=(7948,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.792e+14,'cm^3/(mol*s)'), n=0, Ea=(19170,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91
! Library reaction: BurkeH2O2inArHe O(27)+H2(2)=H(25)+OH(28) 3.818000e+12 0.000 7.948 DUPLICATE ! Library reaction: BurkeH2O2inArHe O(27)+H2(2)=H(25)+OH(28) 8.792000e+14 0.000 19.170 DUPLICATE
3. OH(28) + H2(2) ⇔ H(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.1+6.6+6.9
Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(28), H2O(5); H2(2), H(25); OH(28)+H2(2)=H(25)+H2O(5) 2.160000e+08 1.510 3.430
4. OH(28) + OH(28) ⇔ O(27) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(33400,'cm^3/(mol*s)'), n=2.42, Ea=(-1930,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(28), H2O(5); OH(28), O(27); OH(28)+OH(28)=O(27)+H2O(5) 3.340000e+04 2.420 -1.930
5. H2(2) ⇔ H(25) + H(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -34.4-12.3-5.1-1.6
log10(k(10 bar)/[mole,m,s]) -33.4-11.3-4.1-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(4.577e+19,'cm^3/(mol*s)'), n=-1.4, Ea=(104380,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(25); H2(2), H(25); H2(2)+M=H(25)+H(25)+M 4.577e+19 -1.400 104.380 Ar(29)/0.00/ He(30)/0.00/
6. Ar(29) + H2(2) ⇔ Ar(29) + H(25) + H(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(25); Ar(29), Ar(29); Ar(29), H(25); Ar(29)+H2(2)=Ar(29)+H(25)+H(25) 5.840000e+18 -1.100 104.380
7. He(30) + H2(2) ⇔ He(30) + H(25) + H(25) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(25); He(30), He(30); He(30), H(25); He(30)+H2(2)=He(30)+H(25)+H(25) 5.840000e+18 -1.100 104.380
8. O(27) + O(27) ⇔ O2(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.4+3.1+2.9
log10(k(10 bar)/[mole,m,s]) +4.8+4.4+4.1+3.9
ThirdBody(arrheniusLow=Arrhenius(A=(6.165e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(27), O2(26); O(27), O2(26); O(27)+O(27)+M=O2(26)+M 6.165e+15 -0.500 0.000 Ar(29)/0.00/ He(30)/0.00/
9. Ar(29) + O(27) + O(27) ⇔ Ar(29) + O2(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(27), O2(26); Ar(29), Ar(29); O(27), Ar(29); Ar(29)+O(27)+O(27)=Ar(29)+O2(26) 1.886000e+13 0.000 -1.788
10. He(30) + O(27) + O(27) ⇔ He(30) + O2(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(27), O2(26); He(30), He(30); O(27), He(30); He(30)+O(27)+O(27)=He(30)+O2(26) 1.886000e+13 0.000 -1.788
11. O(27) + H(25) ⇔ OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.8+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +6.4+5.8+5.4+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(4.714e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0.75, Molecule(smiles="[He]"): 0.75})
H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(27), OH(28); H(25), OH(28); O(27)+H(25)+M=OH(28)+M 4.714e+18 -1.000 0.000 Ar(29)/0.75/ He(30)/0.75/
12. H2O(5) ⇔ H(25) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-13.5-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -37.6-12.5-4.5-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(6.064e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120790,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="O"): 0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="[He]"): 1.1, Molecule(smiles="N#N"): 2})
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H(25); H2O(5), OH(28); H2O(5)+M=H(25)+OH(28)+M 6.064e+27 -3.322 120.790 O2(26)/1.50/ He(30)/1.10/
13. H2O(5) + H2O(5) ⇔ H(25) + OH(28) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.1-13.6-5.3-1.2
Arrhenius(A=(1.006e+26,'cm^3/(mol*s)'), n=-2.44, Ea=(120180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H2O(5); H2O(5), H(25); H2O(5), OH(28); H2O(5)+H2O(5)=H(25)+OH(28)+H2O(5) 1.006000e+26 -2.440 120.180
14. O2(26) + H(25) ⇔ HO2(31) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+4.4+4.0+3.7
log10(k(10 bar)/[mole,m,s]) +6.0+5.4+5.0+4.7
Troe(arrheniusHigh=Arrhenius(A=(4.65084e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.042e+19,'cm^6/(mol^2*s)'), n=-1.5, Ea=(492.2,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="[O][O]"): 1.1, Molecule(smiles="[C-]#[O+]"): 2.7, Molecule(smiles="O=C=O"): 5.4, Molecule(smiles="O"): 21, Molecule(smiles="[He]"): 1.2, Molecule(smiles="N#N"): 1.5})
H298 (kcal/mol) = -49.25
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -42.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(26), HO2(31); H(25), HO2(31); O2(26)+H(25)(+M)=HO2(31)(+M) 4.651e+12 0.440 0.000 O2(26)/1.10/ He(30)/1.20/ LOW/ 9.042e+19 -1.500 0.492 / TROE/ 5.000e-01 1e-30 1e+30 /
15. H(25) + HO2(31) ⇔ O2(26) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.5
Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1451,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.95
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -54.40
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(31), O2(26); H(25), H2(2); H(25)+HO2(31)=O2(26)+H2(2) 2.750000e+06 2.090 -1.451
16. H(25) + HO2(31) ⇔ OH(28) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.8+7.8
Arrhenius(A=(7.079e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.23
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = -38.96
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(31), OH(28); H(25), OH(28); H(25)+HO2(31)=OH(28)+OH(28) 7.079000e+13 0.000 0.295
17. O(27) + HO2(31) ⇔ O2(26) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.7+7.8
Arrhenius(A=(2.85e+10,'cm^3/(mol*s)'), n=1, Ea=(-723.93,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.56
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -53.50
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(31), O2(26); O(27), OH(28); O(27)+HO2(31)=O2(26)+OH(28) 2.850000e+10 1.000 -0.724
18. OH(28) + HO2(31) ⇔ O2(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(2.89e+13,'cm^3/(mol*s)'), n=0, Ea=(-497,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.51
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -68.16
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(31), O2(26); OH(28), H2O(5); OH(28)+HO2(31)=O2(26)+H2O(5) 2.890000e+13 0.000 -0.497
19. HO2(31) + HO2(31) ⇔ O2(26) + H2O2(32) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.9+7.3
MultiArrhenius(arrhenius=[Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(11982,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1629.3,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -38.28
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -36.97
! Library reaction: BurkeH2O2inArHe HO2(31)+HO2(31)=O2(26)+H2O2(32) 4.200000e+14 0.000 11.982 DUPLICATE ! Library reaction: BurkeH2O2inArHe HO2(31)+HO2(31)=O2(26)+H2O2(32) 1.300000e+11 0.000 -1.629 DUPLICATE
20. H2O2(32) ⇔ OH(28) + OH(28) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.0+1.8+4.8+6.2
log10(k(10 bar)/[mole,m,s]) -7.3+2.7+5.8+7.2
Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3.7, Molecule(smiles="O"): 7.5, Molecule(smiles="[O][O]"): 1.2, Molecule(smiles="N#N"): 1.5, Molecule(smiles="[C-]#[O+]"): 2.8, Molecule(smiles="OO"): 7.7, Molecule(smiles="O=C=O"): 1.6, Molecule(smiles="[He]"): 0.65})
H298 (kcal/mol) = 50.31
S298 (cal/mol*K) = 31.99
G298 (kcal/mol) = 40.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(32), OH(28); H2O2(32), OH(28); H2O2(32)(+M)=OH(28)+OH(28)(+M) 2.000e+12 0.900 48.749 O2(26)/1.20/ H2O2(32)/7.70/ He(30)/0.65/ LOW/ 2.490e+24 -2.300 48.749 / TROE/ 4.300e-01 1e-30 1e+30 /
21. H(25) + H2O2(32) ⇔ OH(28) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.8+6.9
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = 5.69
G298 (kcal/mol) = -70.15
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(32), H2O(5); H(25), OH(28); H(25)+H2O2(32)=OH(28)+H2O(5) 2.410000e+13 0.000 3.970
22. H(25) + H2O2(32) ⇔ HO2(31) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.5+6.8
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = -17.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(32), HO2(31); H(25), H2(2); H(25)+H2O2(32)=HO2(31)+H2(2) 4.820000e+13 0.000 7.950
23. O(27) + H2O2(32) ⇔ OH(28) + HO2(31) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.8+7.1
Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.27
S298 (cal/mol*K) = 4.22
G298 (kcal/mol) = -16.53
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(32), HO2(31); O(27), OH(28); O(27)+H2O2(32)=OH(28)+HO2(31) 9.550000e+06 2.000 3.970
24. OH(28) + H2O2(32) ⇔ HO2(31) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -31.23
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -31.19
! Library reaction: BurkeH2O2inArHe OH(28)+H2O2(32)=HO2(31)+H2O(5) 1.740000e+12 0.000 0.318 DUPLICATE ! Library reaction: BurkeH2O2inArHe OH(28)+H2O2(32)=HO2(31)+H2O(5) 7.590000e+13 0.000 7.270 DUPLICATE
25. H(25) + HO2(31) ⇔ O(27) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.4+7.6
Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.55, Ea=(-160.1,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.18
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -53.62
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(31), H2O(5); H(25), O(27); H(25)+HO2(31)=O(27)+H2O(5) 2.900000e+08 1.550 -0.160
26. H(25) + HO2(31) ⇔ H2O2(32) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.7+7.7+7.7
log10(k(10 bar)/[mole,m,s]) +8.7+8.7+8.7+8.7
ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=1.25, Ea=(-270,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -87.53
S298 (cal/mol*K) = -26.17
G298 (kcal/mol) = -79.73
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H(25), H2O2(32); HO2(31), H2O2(32); H(25)+HO2(31)+M=H2O2(32)+M 6.000e+14 1.250 -0.270
27. OH(28) + OH(28) ⇔ O2(26) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4-4.2-0.4+1.5
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0.51, Ea=(50500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.73
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -15.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(28), O2(26); OH(28), H2(2); OH(28)+OH(28)=O2(26)+H2(2) 2.000000e+11 0.510 50.500
28. O(27) + H2O(5) ⇔ O2(26) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.4-8.1-2.9-0.3
Arrhenius(A=(1.07e+10,'cm^3/(mol*s)'), n=0.97, Ea=(68700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = -3.32
G298 (kcal/mol) = -0.78
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), O2(26); O(27), H2(2); O(27)+H2O(5)=O2(26)+H2(2) 1.070000e+10 0.970 68.700
29. O(27) + H2O2(32) ⇔ O2(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.1+5.3+5.5
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.79
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -84.69
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(32), O2(26); O(27), H2O(5); O(27)+H2O2(32)=O2(26)+H2O(5) 8.430000e+11 0.000 3.970
30. O(27) + OH(28) ⇔ HO2(31) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+4.1+3.9+3.8
log10(k(10 bar)/[mole,m,s]) +5.4+5.1+4.9+4.8
ThirdBody(arrheniusLow=Arrhenius(A=(1e+15,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -65.58
S298 (cal/mol*K) = -27.77
G298 (kcal/mol) = -57.31
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(27), HO2(31); OH(28), HO2(31); O(27)+OH(28)+M=HO2(31)+M 1.000e+15 0.000 0.000
32. X(1) + X(1) + O2(26) ⇔ O*(11) + O*(11) Surface/Methane/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0436, n=-0.206, Ea=(1500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -85.42
S298 (cal/mol*K) = -42.36
G298 (kcal/mol) = -72.80
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: O2(26), O*(11); X(1), O*(11); X(1), O*(11); X(1)+X(1)+O2(26)=O*(11)+O*(11) 4.360e-02 -0.206 0.359 STICK
34. X(1) + CO*(14) ⇔ O*(11) + CX(33) Surface/Methane/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+3.2+5.2+6.2
SurfaceArrhenius(A=(1.75e+09,'m^2/(mol*s)'), n=0, Ea=(116200,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 61.18
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = 62.46
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: CO*(14), CX(33); X(1), O*(11); X(1)+CO*(14)=O*(11)+CX(33) 1.750000e+13 0.000 27.772
35. OH*(12) + CX(33) ⇔ H*(10) + CO*(14) Surface/Methane/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+18.9+20.0+20.6
SurfaceArrhenius(A=(3.88e+21,'m^2/(mol*s)'), n=0.188, Ea=(62500,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -64.60
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -64.56
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: CX(33), CO*(14); OH*(12), H*(10); OH*(12)+CX(33)=H*(10)+CO*(14) 3.880000e+25 0.188 14.938
36. CO*(14) + CO*(14) ⇔ CX(33) + CO2*(15) Surface/Methane/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.7-0.9+3.4+5.5
SurfaceArrhenius(A=(1.62e+10,'m^2/(mol*s)'), n=0.5, Ea=(241700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = 54.47
S298 (cal/mol*K) = 11.04
G298 (kcal/mol) = 51.18
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: CO*(14), CO2*(15); CO*(14), CX(33); CO*(14)+CO*(14)=CX(33)+CO2*(15) 1.620000e+14 0.500 57.768
37. O*(11) + CHX(34) ⇔ X(1) + HCO*(16) Surface/Methane/Deutschmann_Ni
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+10.9+12.8+13.8
SurfaceArrhenius(A=(4.59e+16,'m^2/(mol*s)'), n=0, Ea=(109900,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'))
H298 (kcal/mol) = -28.65
S298 (cal/mol*K) = 11.08
G298 (kcal/mol) = -31.95
! Library reaction: Surface/Methane/Deutschmann_Ni ! Flux pairs: CHX(34), HCO*(16); O*(11), X(1); O*(11)+CHX(34)=X(1)+HCO*(16) 4.590000e+20 0.000 26.267
45. H*(10) + CH2X(36) ⇔ X(1) + CH3X(35) Surface/CPOX_Pt/Deutschmann2006_adjusted
T/[K] 500100015002000
log10(k/[mole,m,s]) +18.5+18.5+18.5+18.5
SurfaceArrhenius(A=(3.09e+22,'cm^2/(mol*s)'), n=0, Ea=(0,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), coverage_dependence={'H*(10)': {'a':0, 'm':0, 'E':(-2800.0, 'J/mol')},})
H298 (kcal/mol) = -20.48
S298 (cal/mol*K) = 8.03
G298 (kcal/mol) = -22.88
! Library reaction: Surface/CPOX_Pt/Deutschmann2006_adjusted ! Flux pairs: CH2X(36), CH3X(35); H*(10), X(1); H*(10)+CH2X(36)=X(1)+CH3X(35) 3.090000e+22 0.000 0.000 COV / H*(10) 0 0 -0.669 /
46. X(1) + CH2X(36) ⇔ H*(10) + CHX(34) Surface/CPOX_Pt/Deutschmann2006_adjusted
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+15.8+16.8+17.3
SurfaceArrhenius(A=(7.31e+18,'m^2/(mol*s)'), n=0, Ea=(58900,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), coverage_dependence={'CX(33)': {'a':0, 'm':0, 'E':(50000.0, 'J/mol')},})
H298 (kcal/mol) = 3.15
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = 3.55
! Library reaction: Surface/CPOX_Pt/Deutschmann2006_adjusted ! Flux pairs: CH2X(36), CHX(34); X(1), H*(10); X(1)+CH2X(36)=H*(10)+CHX(34) 7.310000e+22 0.000 14.077 COV / CX(33) 0 0 11.950 /
47. X(1) + CHX(34) ⇔ H*(10) + CX(33) Surface/CPOX_Pt/Deutschmann2006_adjusted
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+15.8+16.7+17.1
SurfaceArrhenius(A=(3.09e+22,'cm^2/(mol*s)'), n=0, Ea=(51700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), coverage_dependence={'H*(10)': {'a':0, 'm':0, 'E':(-2800.0, 'J/mol')},})
H298 (kcal/mol) = 28.28
S298 (cal/mol*K) = 0.25
G298 (kcal/mol) = 28.20
! Library reaction: Surface/CPOX_Pt/Deutschmann2006_adjusted ! Flux pairs: CHX(34), CX(33); X(1), H*(10); X(1)+CHX(34)=H*(10)+CX(33) 3.090000e+22 0.000 12.357 COV / H*(10) 0 0 -0.669 /
51. H2(2) + CX(33) ⇔ CH2X(36) Surface/CPOX_Pt/Deutschmann2006_adjusted
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.04, n=0, Ea=(29700,'J/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), coverage_dependence={'CX(33)': {'a':0, 'm':0, 'E':(4600.0, 'J/mol')},})
H298 (kcal/mol) = -36.47
S298 (cal/mol*K) = -28.10
G298 (kcal/mol) = -28.10
! Library reaction: Surface/CPOX_Pt/Deutschmann2006_adjusted ! Flux pairs: H2(2), CH2X(36); CX(33), CH2X(36); H2(2)+CX(33)=CH2X(36) 4.000e-02 0.000 7.098 STICK COV / CX(33) 0 0 1.099 /
54. H(25) + HCO(37) ⇔ CH2O(6) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+5.7+5.3+5.2
Arrhenius(A=(4.68e+10,'cm^3/(mol*s)'), n=0, Ea=(-18.9535,'kJ/mol'), T0=(1,'K'), Tmin=(1500,'K'), Tmax=(1900,'K'), comment="""Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] family: R_Recombination""")
H298 (kcal/mol) = -88.42
S298 (cal/mol*K) = -27.40
G298 (kcal/mol) = -80.26
! Template reaction: R_Recombination ! Flux pairs: HCO(37), CH2O(6); H(25), CH2O(6); ! Matched reaction 63 H + CHO <=> CH2O in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! family: R_Recombination H(25)+HCO(37)=CH2O(6) 4.680000e+10 0.000 -4.530
57. CH2O2(38) ⇔ HCOOH(7) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+12.2+12.6+12.9
Arrhenius(A=(7.796e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -106.13
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -104.89
! Template reaction: Intra_Disproportionation ! Flux pairs: CH2O2(38), HCOOH(7); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Intra_Disproportionation CH2O2(38)=HCOOH(7) 7.796000e+11 0.486 5.464
58. OH(28) + HCO(37) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R""")
H298 (kcal/mol) = -109.33
S298 (cal/mol*K) = -36.63
G298 (kcal/mol) = -98.42
! Template reaction: R_Recombination ! Flux pairs: OH(28), HCOOH(7); HCO(37), HCOOH(7); ! Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R OH(28)+HCO(37)=HCOOH(7) 7.700000e+13 0.000 0.000
59. H(25) + CHO2(39) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.8
Arrhenius(A=(5.6103e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -112.19
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = -103.54
! Template reaction: R_Recombination ! Flux pairs: H(25), HCOOH(7); CHO2(39), HCOOH(7); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Multiplied by reaction path degeneracy 2.0 H(25)+CHO2(39)=HCOOH(7) 5.610300e+12 0.315 0.000
60. H(25) + HOCO(40) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O""")
H298 (kcal/mol) = -98.75
S298 (cal/mol*K) = -28.13
G298 (kcal/mol) = -90.37
! Template reaction: R_Recombination ! Flux pairs: HOCO(40), HCOOH(7); H(25), HCOOH(7); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O H(25)+HOCO(40)=HCOOH(7) 9.102870e+19 -2.744 0.000
61. H2O(5) + CH2(S)(41) ⇔ CH3OH(8) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.8
Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -92.97
S298 (cal/mol*K) = -32.88
G298 (kcal/mol) = -83.18
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(41), CH3OH(8); H2O(5), CH3OH(8); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_carbene H2O(5)+CH2(S)(41)=CH3OH(8) 1.437638e+11 0.444 -1.216
62. OH(28) + CH3(42) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] family: R_Recombination""")
H298 (kcal/mol) = -92.24
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -82.40
! Template reaction: R_Recombination ! Flux pairs: OH(28), CH3OH(8); CH3(42), CH3OH(8); ! Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] ! family: R_Recombination OH(28)+CH3(42)=CH3OH(8) 6.030000e+13 0.000 0.000
63. H(25) + CH3O(43) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O""")
H298 (kcal/mol) = -105.19
S298 (cal/mol*K) = -24.49
G298 (kcal/mol) = -97.90
! Template reaction: R_Recombination ! Flux pairs: H(25), CH3OH(8); CH3O(43), CH3OH(8); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O H(25)+CH3O(43)=CH3OH(8) 2.805150e+12 0.315 0.000
64. H(25) + CH2OH(44) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O""")
H298 (kcal/mol) = -96.49
S298 (cal/mol*K) = -28.20
G298 (kcal/mol) = -88.09
! Template reaction: R_Recombination ! Flux pairs: CH2OH(44), CH3OH(8); H(25), CH3OH(8); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O H(25)+CH2OH(44)=CH3OH(8) 7.882130e+12 0.315 0.000
66. CH2(S)(41) + HCOOH(7) ⇔ HCOOCH3(9) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -97.69
S298 (cal/mol*K) = -35.73
G298 (kcal/mol) = -87.04
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(41), HCOOCH3(9); HCOOH(7), HCOOCH3(9); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene CH2(S)(41)+HCOOH(7)=HCOOCH3(9) 7.188190e+10 0.444 -1.216
68. C2H4O2(45) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.0+10.3+11.0
Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -95.17
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -93.85
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(45), HCOOCH3(9); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C2H4O2(45)=HCOOCH3(9) 1.487400e+09 1.045 15.153
69. C2H4O2(46) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -86.56
S298 (cal/mol*K) = -7.85
G298 (kcal/mol) = -84.23
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(46), HCOOCH3(9); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation C2H4O2(46)=HCOOCH3(9) 5.142224e+08 0.311 5.969
70. CHO2(39) + CH3(42) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.42e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -90.39
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -78.88
! Template reaction: R_Recombination ! Flux pairs: CHO2(39), HCOOCH3(9); CH3(42), HCOOCH3(9); ! Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Multiplied by reaction path degeneracy 2.0 CHO2(39)+CH3(42)=HCOOCH3(9) 2.420000e+13 -0.000 0.000
71. HCO(37) + CH3O(43) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R""")
H298 (kcal/mol) = -100.48
S298 (cal/mol*K) = -37.68
G298 (kcal/mol) = -89.25
! Template reaction: R_Recombination ! Flux pairs: HCO(37), HCOOCH3(9); CH3O(43), HCOOCH3(9); ! Estimated from node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R HCO(37)+CH3O(43)=HCOOCH3(9) 1.064770e+11 0.348 0.000
72. H(25) + C2H3O2(47) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O""")
H298 (kcal/mol) = -100.44
S298 (cal/mol*K) = -28.54
G298 (kcal/mol) = -91.94
! Template reaction: R_Recombination ! Flux pairs: C2H3O2(47), HCOOCH3(9); H(25), HCOOCH3(9); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O H(25)+C2H3O2(47)=HCOOCH3(9) 7.882130e+12 0.315 0.000
73. H(25) + CH3OCO(48) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O""")
H298 (kcal/mol) = -100.08
S298 (cal/mol*K) = -28.92
G298 (kcal/mol) = -91.47
! Template reaction: R_Recombination ! Flux pairs: H(25), HCOOCH3(9); CH3OCO(48), HCOOCH3(9); ! Estimated from node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O H(25)+CH3OCO(48)=HCOOCH3(9) 9.102870e+19 -2.744 0.000
74. X(1) + H(25) ⇔ H*(10) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [H;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -54.63
S298 (cal/mol*K) = -26.39
G298 (kcal/mol) = -46.76
! Template reaction: Surface_Adsorption_Single ! Flux pairs: H(25), H*(10); X(1), H*(10); ! Estimated using template [Adsorbate;VacantSite] for rate rule [H;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single X(1)+H(25)=H*(10) 8.500e-01 0.000 0.000 STICK
75. X(1) + OH(28) ⇔ OH*(12) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-H;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -50.68
S298 (cal/mol*K) = -35.18
G298 (kcal/mol) = -40.20
! Template reaction: Surface_Adsorption_Single ! Flux pairs: OH(28), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-H;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single X(1)+OH(28)=OH*(12) 8.500e-01 0.000 0.000 STICK
76. X(1) + HCO(37) ⇔ HCO*(16) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [CH=O;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -51.74
S298 (cal/mol*K) = -35.41
G298 (kcal/mol) = -41.19
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HCO(37), HCO*(16); X(1), HCO*(16); ! Estimated using template [Adsorbate;VacantSite] for rate rule [CH=O;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single X(1)+HCO(37)=HCO*(16) 8.500e-01 0.000 0.000 STICK
77. X(1) + CHO2(39) ⇔ HCOO*(17) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1.7, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -63.70
S298 (cal/mol*K) = -46.80
G298 (kcal/mol) = -49.75
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO2(39), HCOO*(17); X(1), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Single X(1)+CHO2(39)=HCOO*(17) 1.700e+00 0.000 0.000 STICK
80. X(1) + HOCO(40) ⇔ COOH*(18) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -46.79
S298 (cal/mol*K) = -36.19
G298 (kcal/mol) = -36.01
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCO(40), COOH*(18); X(1), COOH*(18); ! Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single X(1)+HOCO(40)=COOH*(18) 8.500e-01 0.000 0.000 STICK
84. X(1) + CH3O(43) ⇔ CH3O*(21) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-CH3;VacantSite] Euclidian distance = 3.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -47.49
S298 (cal/mol*K) = -38.25
G298 (kcal/mol) = -36.09
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3O(43), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-CH3;VacantSite] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Single X(1)+CH3O(43)=CH3O*(21) 8.500e-01 0.000 0.000 STICK
87. X(1) + HOCH2O(50) ⇔ CH3O2*(22) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -50.87
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -40.77
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCH2O(50), CH3O2*(22); X(1), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single X(1)+HOCH2O(50)=CH3O2*(22) 8.500e-01 0.000 0.000 STICK
90. CH3O2*(22) ⇔ CH3O2X(51) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.8-3.7+1.7+4.4
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(307.797,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration Ea raised from 307.1 to 307.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 73.39
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = 73.71
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(22), CH3O2X(51); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration ! Ea raised from 307.1 to 307.8 kJ/mol to match endothermicity of reaction. CH3O2*(22)=CH3O2X(51) 2.500000e+12 0.000 73.565
91. CH3O2*(22) ⇔ CH3O2X(52) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+9.5+10.6+11.1
SurfaceArrhenius(A=(5e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 10.24
S298 (cal/mol*K) = 3.63
G298 (kcal/mol) = 9.16
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(22), CH3O2X(52); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration CH3O2*(22)=CH3O2X(52) 5.000000e+12 0.000 14.465
93. H2(2) + CH2(S)(41) ⇔ CH4(24) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;H2] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -120.35
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -110.83
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(41), CH4(24); H2(2), CH4(24); ! Estimated using template [carbene;R_H] for rate rule [carbene;H2] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene H2(2)+CH2(S)(41)=CH4(24) 7.188190e+10 0.444 -1.216
94. H(25) + CH3(42) ⇔ CH4(24) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.3
Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=0, Ea=(1.12968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] family: R_Recombination""")
H298 (kcal/mol) = -105.07
S298 (cal/mol*K) = -29.43
G298 (kcal/mol) = -96.30
! Template reaction: R_Recombination ! Flux pairs: CH3(42), CH4(24); H(25), CH4(24); ! Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] ! family: R_Recombination H(25)+CH3(42)=CH4(24) 1.930000e+14 0.000 0.270
101. X(1) + X(1) + CH2O(6) ⇔ O*(11) + CH2X(36) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = 7.55
S298 (cal/mol*K) = -44.16
G298 (kcal/mol) = 20.71
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: CH2O(6), CH2X(36); X(1), O*(11); X(1), O*(11); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+CH2O(6)=O*(11)+CH2X(36) 1.000e-02 0.000 10.000 STICK
106. X(1) + X(1) + HCOOH(7) ⇔ O*(11) + CH2OX(57) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(89.8669,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double Ea raised from 88.2 to 89.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.07
S298 (cal/mol*K) = -42.09
G298 (kcal/mol) = 33.61
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: HCOOH(7), CH2OX(57); X(1), O*(11); X(1), O*(11); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double ! Ea raised from 88.2 to 89.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOH(7)=O*(11)+CH2OX(57) 1.000e-02 0.000 21.479 STICK
113. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(59) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.045, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = -38.96
G298 (kcal/mol) = 4.98
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(59); X(1), H*(10); X(1), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(59) 4.500e-02 0.000 1.195 STICK
114. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(60) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(47.3223,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 11.31
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = 20.31
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(60); X(1), H*(10); X(1), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(60) 1.500e-02 0.000 11.310 STICK
115. X(1) + X(1) + HCOOCH3(9) ⇔ O*(11) + C2H4OX(61) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(235.846,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = 56.37
S298 (cal/mol*K) = -39.74
G298 (kcal/mol) = 68.21
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: HCOOCH3(9), C2H4OX(61); X(1), O*(11); X(1), O*(11); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [OC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+HCOOCH3(9)=O*(11)+C2H4OX(61) 1.000e-02 0.000 56.368 STICK
126. X(1) + HCOOH*(19) ⇔ O*(11) + CH2OX(57) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+5.6+8.0+9.3
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(142.292,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;VacantSite] for rate rule [OC;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_Double_vdW Ea raised from 61.9 to 142.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.62
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = 36.29
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: HCOOH*(19), O*(11); HCOOH*(19), CH2OX(57); ! Estimated using template [AdsorbateVdW;VacantSite] for rate rule [OC;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Double_vdW ! Ea raised from 61.9 to 142.3 kJ/mol to match endothermicity of reaction. X(1)+HCOOH*(19)=O*(11)+CH2OX(57) 1.000000e+17 0.000 34.009
131. X(1) + CH2O*(20) ⇔ O*(11) + CH2X(36) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+8.6+10.1+10.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(83.7612,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;VacantSite] for rate rule [OC;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_Double_vdW Ea raised from 36.9 to 83.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.04
S298 (cal/mol*K) = -24.70
G298 (kcal/mol) = 27.40
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: CH2O*(20), O*(11); CH2O*(20), CH2X(36); ! Estimated using template [AdsorbateVdW;VacantSite] for rate rule [OC;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Double_vdW ! Ea raised from 36.9 to 83.8 kJ/mol to match endothermicity of reaction. X(1)+CH2O*(20)=O*(11)+CH2X(36) 1.000000e+17 0.000 20.019
143. H(25) + HCO(37) ⇔ H2(2) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training This reaction matched rate rule [H_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -88.43
S298 (cal/mol*K) = -1.20
G298 (kcal/mol) = -88.08
! Template reaction: CO_Disproportionation ! Flux pairs: H(25), H2(2); HCO(37), CO(3); ! Matched reaction 0 HCO + H <=> CO + H2 in CO_Disproportionation/training ! This reaction matched rate rule [H_rad;HCO] ! family: CO_Disproportionation H(25)+HCO(37)=H2(2)+CO(3) 9.030000e+13 0.000 0.000
146. H(25) + HOCO(40) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.4
Arrhenius(A=(97979.6,'m^3/(mol*s)'), n=0.75, Ea=(0.79496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -100.62
! Template reaction: Disproportionation ! Flux pairs: H(25), H2(2); HOCO(40), CO2(4); ! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(25)+HOCO(40)=H2(2)+CO2(4) 9.797959e+10 0.750 0.190
147. H(25) + CHO2(39) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.9
Arrhenius(A=(115717,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.66
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -113.80
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), CO2(4); H(25), H2(2); ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation H(25)+CHO2(39)=H2(2)+CO2(4) 1.157174e+11 0.550 0.023
148. H(25) + CH2OH(44) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training This reaction matched rate rule [H_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -73.93
! Template reaction: Disproportionation ! Flux pairs: H(25), H2(2); CH2OH(44), CH2O(6); ! Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training ! This reaction matched rate rule [H_rad;O_Csrad] ! family: Disproportionation H(25)+CH2OH(44)=H2(2)+CH2O(6) 2.000000e+13 0.000 0.000
149. H(25) + CH3O(43) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training This reaction matched rate rule [H_rad;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -83.26
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -83.73
! Template reaction: Disproportionation ! Flux pairs: CH3O(43), CH2O(6); H(25), H2(2); ! Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [H_rad;Cmethyl_Orad] ! family: Disproportionation H(25)+CH3O(43)=H2(2)+CH2O(6) 5.430000e+13 0.000 0.000
150. H(25) + CH3O2(67) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.52
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -94.45
! Template reaction: Disproportionation ! Flux pairs: H(25), H2(2); CH3O2(67), HCOOH(7); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(25)+CH3O2(67)=H2(2)+HCOOH(7) 4.000000e+13 0.000 0.000
151. H(25) + HOCH2O(50) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.00
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -101.66
! Template reaction: Disproportionation ! Flux pairs: HOCH2O(50), HCOOH(7); H(25), H2(2); ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(25)+HOCH2O(50)=H2(2)+HCOOH(7) 3.620000e+12 0.000 0.000
152. H(25) + C2H5O2(68) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.89
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -93.66
! Template reaction: Disproportionation ! Flux pairs: H(25), H2(2); C2H5O2(68), HCOOCH3(9); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(25)+C2H5O2(68)=H2(2)+HCOOCH3(9) 2.000000e+13 0.000 0.000
153. H(25) + C2H5O2(69) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.54
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = -102.14
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); H(25), H2(2); ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(25)+C2H5O2(69)=H2(2)+HCOOCH3(9) 3.620000e+12 0.000 0.000
154. OH(28) + HCO(37) ⇔ H2O(5) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -102.99
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -101.83
! Template reaction: CO_Disproportionation ! Flux pairs: OH(28), H2O(5); HCO(37), CO(3); ! Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation OH(28)+HCO(37)=H2O(5)+CO(3) 1.240000e+23 -3.290 2.355
155. CO(3) + CH2O(6) ⇔ C2H2O2(70) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.4-9.8-4.0-1.1
Arrhenius(A=(0.118397,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 1.69
S298 (cal/mol*K) = -34.88
G298 (kcal/mol) = 12.08
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH2O(6), C2H2O2(70); CO(3), C2H2O2(70); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_CO CO(3)+CH2O(6)=C2H2O2(70) 1.183970e+05 2.368 72.970
156. HCO(37) + HCO(37) ⇔ CO(3) + CH2O(6) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training This reaction matched rate rule [CO_pri_rad;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -72.65
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -71.16
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(37), CH2O(6); HCO(37), CO(3); ! Matched reaction 5 HCO + HCO_Y <=> CO + CH2O in CO_Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;HCO] ! family: CO_Disproportionation HCO(37)+HCO(37)=CO(3)+CH2O(6) 1.800000e+13 0.000 0.000
157. CO(3) + HCOOH(7) ⇔ C2H2O3(71) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.5-2.9-0.5
Arrhenius(A=(0.127,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO;RO_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.43
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = 13.22
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOH(7), C2H2O3(71); CO(3), C2H2O3(71); ! Estimated using an average for rate rule [CO;RO_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOH(7)=C2H2O3(71) 1.270000e-01 3.700 53.360
158. CO(3) + HCOOH(7) ⇔ C2H2O3(72) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.7-10.1-4.3-1.4
Arrhenius(A=(0.0591985,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 5.34
S298 (cal/mol*K) = -33.80
G298 (kcal/mol) = 15.41
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOH(7), C2H2O3(72); CO(3), C2H2O3(72); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOH(7)=C2H2O3(72) 5.919848e+04 2.368 72.970
159. HCO(37) + CHO2(39) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.0+6.6+6.3
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -96.42
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -94.45
! Template reaction: CO_Disproportionation ! Flux pairs: CHO2(39), HCOOH(7); HCO(37), CO(3); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: CO_Disproportionation HCO(37)+CHO2(39)=CO(3)+HCOOH(7) 2.480000e+23 -3.290 2.355
160. HCO(37) + HOCO(40) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -82.98
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -81.28
! Template reaction: CO_Disproportionation ! Flux pairs: HOCO(40), HCOOH(7); HCO(37), CO(3); ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(37)+HOCO(40)=CO(3)+HCOOH(7) 1.800000e+13 0.000 0.000
161. C2H2O3(73) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(73), CO(3); C2H2O3(73), HCOOH(7); ! Estimated from node Root C2H2O3(73)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
162. C2H2O3(74) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(74), CO(3); C2H2O3(74), HCOOH(7); ! Estimated from node Root C2H2O3(74)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
163. CO(3) + CH3OH(8) ⇔ C2H4O2(75) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -1.50
S298 (cal/mol*K) = -35.85
G298 (kcal/mol) = 9.18
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH3OH(8), C2H4O2(75); CO(3), C2H4O2(75); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+CH3OH(8)=C2H4O2(75) 2.742000e+05 2.530 85.500
164. HCO(37) + CH3O(43) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -88.80
! Template reaction: CO_Disproportionation ! Flux pairs: CH3O(43), CH3OH(8); HCO(37), CO(3); ! Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;HCO] ! family: CO_Disproportionation HCO(37)+CH3O(43)=CO(3)+CH3OH(8) 9.030000e+13 0.000 0.000
165. HCO(37) + CH2OH(44) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training This reaction matched rate rule [C_rad/H2/O;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -80.72
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -78.99
! Template reaction: CO_Disproportionation ! Flux pairs: CH2OH(44), CH3OH(8); HCO(37), CO(3); ! Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;HCO] ! family: CO_Disproportionation HCO(37)+CH2OH(44)=CO(3)+CH3OH(8) 1.000000e+13 0.000 0.000
166. CO(3) + HCOOCH3(9) ⇔ C3H4O3(76) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 2.63
S298 (cal/mol*K) = -33.33
G298 (kcal/mol) = 12.56
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOCH3(9), C3H4O3(76); CO(3), C3H4O3(76); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+HCOOCH3(9)=C3H4O3(76) 2.742000e+05 2.530 85.500
167. CO(3) + HCOOCH3(9) ⇔ C3H4O3(77) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.7-10.1-4.3-1.4
Arrhenius(A=(0.0591985,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 5.29
S298 (cal/mol*K) = -34.09
G298 (kcal/mol) = 15.44
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOCH3(9), C3H4O3(77); CO(3), C3H4O3(77); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOCH3(9)=C3H4O3(77) 5.919848e+04 2.368 72.970
168. HCO(37) + C2H3O2(47) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 11 used for C_rad/H2/O;HCO Exact match found for rate rule [C_rad/H2/O;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.67
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = -82.84
! Template reaction: CO_Disproportionation ! Flux pairs: C2H3O2(47), HCOOCH3(9); HCO(37), CO(3); ! From training reaction 11 used for C_rad/H2/O;HCO ! Exact match found for rate rule [C_rad/H2/O;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(37)+C2H3O2(47)=CO(3)+HCOOCH3(9) 1.000000e+13 0.000 0.000
169. HCO(37) + CH3OCO(48) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -82.37
! Template reaction: CO_Disproportionation ! Flux pairs: CH3OCO(48), HCOOCH3(9); HCO(37), CO(3); ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(37)+CH3OCO(48)=CO(3)+HCOOCH3(9) 1.800000e+13 0.000 0.000
170. CO(3) + CH4(24) ⇔ CH3CHO(78) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-11.6-4.8-1.2
Arrhenius(A=(65600,'cm^3/(mol*s)'), n=2.86, Ea=(363.59,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 3 CH4 + CO <=> C2H4O in 1,2_Insertion_CO/training This reaction matched rate rule [CO;C_methane] family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.54
S298 (cal/mol*K) = -28.69
G298 (kcal/mol) = 13.08
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH4(24), CH3CHO(78); CO(3), CH3CHO(78); ! Matched reaction 3 CH4 + CO <=> C2H4O in 1,2_Insertion_CO/training ! This reaction matched rate rule [CO;C_methane] ! family: 1,2_Insertion_CO CO(3)+CH4(24)=CH3CHO(78) 6.560000e+04 2.860 86.900
171. HCO(37) + CH3(42) ⇔ CO(3) + CH4(24) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(1004,'K'), Tmax=(1006,'K'), comment="""Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training This reaction matched rate rule [C_methyl;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -87.20
! Template reaction: CO_Disproportionation ! Flux pairs: CH3(42), CH4(24); HCO(37), CO(3); ! Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training ! This reaction matched rate rule [C_methyl;HCO] ! family: CO_Disproportionation HCO(37)+CH3(42)=CO(3)+CH4(24) 4.000000e+13 0.000 0.000
172. C2O4(79) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.09
S298 (cal/mol*K) = 19.90
G298 (kcal/mol) = -146.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(79), CO2(4); C2O4(79), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(79)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
173. C2O4(80) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.58
S298 (cal/mol*K) = 18.79
G298 (kcal/mol) = -130.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(80), CO2(4); C2O4(80), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(80)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
174. C2O4(81) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.42
S298 (cal/mol*K) = 26.68
G298 (kcal/mol) = -148.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(81), CO2(4); C2O4(81), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(81)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
175. CO2(4) + CO2(4) ⇔ C2O4(82) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.3-16.2-8.3-4.0
Arrhenius(A=(5.46542e-32,'m^3/(mol*s)'), n=10.9581, Ea=(341.363,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Multiplied by reaction path degeneracy 2.0 Ea raised from 333.9 to 341.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.81
S298 (cal/mol*K) = -36.68
G298 (kcal/mol) = 90.74
! Template reaction: 2+2_cycloaddition ! Flux pairs: CO2(4), C2O4(82); CO2(4), C2O4(82); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from 333.9 to 341.4 kJ/mol to match endothermicity of reaction. CO2(4)+CO2(4)=C2O4(82) 5.465420e-26 10.958 81.588
176. OH(28) + HOCO(40) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(7605.26,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -114.38
! Template reaction: Disproportionation ! Flux pairs: OH(28), H2O(5); HOCO(40), CO2(4); ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(28)+HOCO(40)=H2O(5)+CO2(4) 7.605261e+09 1.000 -0.595
177. OH(28) + CHO2(39) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(78682.3,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.22
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -127.55
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), CO2(4); OH(28), H2O(5); ! Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation OH(28)+CHO2(39)=H2O(5)+CO2(4) 7.868228e+10 0.667 0.603
178. C2H2O3(83) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -95.29
S298 (cal/mol*K) = 25.30
G298 (kcal/mol) = -102.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(83), CH2O(6); C2H2O3(83), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(83)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
179. C2H2O3(84) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = 28.13
G298 (kcal/mol) = -93.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(84), CH2O(6); C2H2O3(84), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(84)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
180. C2H2O3(85) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.80
S298 (cal/mol*K) = 29.34
G298 (kcal/mol) = -99.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(85), CH2O(6); C2H2O3(85), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(85)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
181. C2H2O3(86) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -127.09
S298 (cal/mol*K) = 29.65
G298 (kcal/mol) = -135.93
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(86), CH2O(6); C2H2O3(86), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(86)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
182. CO2(4) + CH2O(6) ⇔ C2H2O3(87) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.1-12.6-5.9-2.2
Arrhenius(A=(5.46542e-32,'m^3/(mol*s)'), n=10.9581, Ea=(271.939,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Multiplied by reaction path degeneracy 2.0 Ea raised from 264.6 to 271.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.01
S298 (cal/mol*K) = -37.91
G298 (kcal/mol) = 74.31
! Template reaction: 2+2_cycloaddition ! Flux pairs: CH2O(6), C2H2O3(87); CO2(4), C2H2O3(87); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from 264.6 to 271.9 kJ/mol to match endothermicity of reaction. CO2(4)+CH2O(6)=C2H2O3(87) 5.465420e-26 10.958 64.995
183. HCO(37) + HOCO(40) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -86.44
S298 (cal/mol*K) = -9.16
G298 (kcal/mol) = -83.71
! Template reaction: Disproportionation ! Flux pairs: HCO(37), CH2O(6); HOCO(40), CO2(4); ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HCO(37)+HOCO(40)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
184. HCO(37) + CHO2(39) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -96.88
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), CO2(4); HCO(37), CH2O(6); ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(37)+CHO2(39)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
185. C2H2O4(88) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -108.69
S298 (cal/mol*K) = 20.89
G298 (kcal/mol) = -114.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(88), HCOOH(7); C2H2O4(88), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(88)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
186. C2H2O4(89) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.15
S298 (cal/mol*K) = 26.42
G298 (kcal/mol) = -109.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(89), HCOOH(7); C2H2O4(89), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(89)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
187. C2H2O4(90) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -110.37
S298 (cal/mol*K) = 21.66
G298 (kcal/mol) = -116.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(90), HCOOH(7); C2H2O4(90), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(90)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
188. C2H2O4(91) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -145.15
S298 (cal/mol*K) = 26.50
G298 (kcal/mol) = -153.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(91), HCOOH(7); C2H2O4(91), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(91)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
189. CO2(4) + HCOOH(7) ⇔ C2H2O4(92) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-15.5-7.8-3.6
Arrhenius(A=(5.46542e-32,'m^3/(mol*s)'), n=10.9581, Ea=(326.755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Multiplied by reaction path degeneracy 2.0 Ea raised from 319.7 to 326.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 76.41
S298 (cal/mol*K) = -34.88
G298 (kcal/mol) = 86.80
! Template reaction: 2+2_cycloaddition ! Flux pairs: HCOOH(7), C2H2O4(92); CO2(4), C2H2O4(92); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from 319.7 to 326.8 kJ/mol to match endothermicity of reaction. CO2(4)+HCOOH(7)=C2H2O4(92) 5.465420e-26 10.958 78.096
190. HOCO(40) + HOCO(40) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -96.77
S298 (cal/mol*K) = -9.89
G298 (kcal/mol) = -93.82
! Template reaction: Disproportionation ! Flux pairs: HOCO(40), HCOOH(7); HOCO(40), CO2(4); ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(40)+HOCO(40)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000
191. HOCO(40) + CHO2(39) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.6+7.7
Arrhenius(A=(270.117,'m^3/(mol*s)'), n=1.56917, Ea=(-3.90507,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from -3.9 to -3.9 kJ/mol.""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), HCOOH(7); HOCO(40), CO2(4); ! Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from -3.9 to -3.9 kJ/mol. HOCO(40)+CHO2(39)=CO2(4)+HCOOH(7) 2.701166e+08 1.569 -0.933 DUPLICATE
192. HOCO(40) + CHO2(39) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), HCOOH(7); HOCO(40), CO2(4); ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation HOCO(40)+CHO2(39)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000 DUPLICATE
193. CHO2(39) + CHO2(39) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.7
Arrhenius(A=(51.5577,'m^3/(mol*s)'), n=1.79333, Ea=(-4.46293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -123.65
S298 (cal/mol*K) = -11.69
G298 (kcal/mol) = -120.17
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), HCOOH(7); CHO2(39), CO2(4); ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(39)+CHO2(39)=CO2(4)+HCOOH(7) 5.155767e+07 1.793 -1.067
194. C2H2O4(93) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+7.1+8.6+9.3
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(105.914,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -42.69
S298 (cal/mol*K) = 33.10
G298 (kcal/mol) = -52.55
! Template reaction: Retroene ! Flux pairs: C2H2O4(93), CO2(4); C2H2O4(93), HCOOH(7); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 C2H2O4(93)=CO2(4)+HCOOH(7) 6.598280e+17 -1.733 25.314
195. C2H2O4(94) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+4.4+6.7+7.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(151.365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -15.92
S298 (cal/mol*K) = 26.28
G298 (kcal/mol) = -23.75
! Template reaction: Retroene ! Flux pairs: C2H2O4(94), CO2(4); C2H2O4(94), HCOOH(7); ! Estimated from node Root C2H2O4(94)=CO2(4)+HCOOH(7) 3.299140e+17 -1.733 36.177
196. CO2(4) + CH3OH(8) ⇔ C2H4O3(95) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 11.49
S298 (cal/mol*K) = -33.67
G298 (kcal/mol) = 21.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(95); CO2(4), C2H4O3(95); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(95) 6.540000e+04 2.560 76.600
197. CO2(4) + CH3OH(8) ⇔ C2H4O3(96) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 5.39
S298 (cal/mol*K) = -30.63
G298 (kcal/mol) = 14.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(96); CO2(4), C2H4O3(96); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(96) 6.540000e+04 2.560 76.600
198. HOCO(40) + CH2OH(44) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.51
S298 (cal/mol*K) = -9.96
G298 (kcal/mol) = -91.54
! Template reaction: Disproportionation ! Flux pairs: CH2OH(44), CH3OH(8); HOCO(40), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(40)+CH2OH(44)=CO2(4)+CH3OH(8) 4.820000e+12 0.000 0.000
199. HOCO(40) + CH3O(43) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -103.21
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -101.35
! Template reaction: Disproportionation ! Flux pairs: HOCO(40), CO2(4); CH3O(43), CH3OH(8); ! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(40)+CH3O(43)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
200. CHO2(39) + CH2OH(44) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -107.95
S298 (cal/mol*K) = -10.86
G298 (kcal/mol) = -104.71
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), CO2(4); CH2OH(44), CH3OH(8); ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(39)+CH2OH(44)=CO2(4)+CH3OH(8) 1.127852e+12 0.000 0.000
201. CHO2(39) + CH3O(43) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.65
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -114.52
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), CO2(4); CH3O(43), CH3OH(8); ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(39)+CH3O(43)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
202. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(97) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 13.29
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = 24.03
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(97); CO2(4), C3H4O4(97); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(97) 6.540000e+04 2.560 76.600
203. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(98) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.19
S298 (cal/mol*K) = -31.61
G298 (kcal/mol) = 16.61
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(98); CO2(4), C3H4O4(98); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(98) 6.540000e+04 2.560 76.600
204. C3H4O4(99) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -109.50
S298 (cal/mol*K) = 22.88
G298 (kcal/mol) = -116.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(99), HCOOCH3(9); C3H4O4(99), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(99)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
205. S(100) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.96
S298 (cal/mol*K) = 28.41
G298 (kcal/mol) = -110.43
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(100), HCOOCH3(9); S(100), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(100)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
206. S(101) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -111.18
S298 (cal/mol*K) = 23.65
G298 (kcal/mol) = -118.23
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(101), HCOOCH3(9); S(101), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(101)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
207. S(102) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -145.96
S298 (cal/mol*K) = 28.49
G298 (kcal/mol) = -154.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(102), HCOOCH3(9); S(102), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(102)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
208. CO2(4) + HCOOCH3(9) ⇔ S(103) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.1-15.6-7.9-3.7
Arrhenius(A=(5.46542e-32,'m^3/(mol*s)'), n=10.9581, Ea=(329.765,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Multiplied by reaction path degeneracy 2.0 Ea raised from 323.1 to 329.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.22
S298 (cal/mol*K) = -36.86
G298 (kcal/mol) = 88.20
! Template reaction: 2+2_cycloaddition ! Flux pairs: HCOOCH3(9), S(103); CO2(4), S(103); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Multiplied by reaction path degeneracy 2.0 ! Ea raised from 323.1 to 329.8 kJ/mol to match endothermicity of reaction. CO2(4)+HCOOCH3(9)=S(103) 5.465420e-26 10.958 78.816
209. HOCO(40) + C2H3O2(47) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -98.46
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -95.39
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(47), HCOOCH3(9); HOCO(40), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(40)+C2H3O2(47)=CO2(4)+HCOOCH3(9) 4.820000e+12 0.000 0.000
210. HOCO(40) + CH3OCO(48) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -98.10
S298 (cal/mol*K) = -10.68
G298 (kcal/mol) = -94.92
! Template reaction: Disproportionation ! Flux pairs: CH3OCO(48), HCOOCH3(9); HOCO(40), CO2(4); ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(40)+CH3OCO(48)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
211. CHO2(39) + C2H3O2(47) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -111.90
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = -108.56
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(47), HCOOCH3(9); CHO2(39), CO2(4); ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(39)+C2H3O2(47)=CO2(4)+HCOOCH3(9) 1.127852e+12 0.000 0.000
212. CHO2(39) + CH3OCO(48) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -111.54
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -108.09
! Template reaction: Disproportionation ! Flux pairs: CH3OCO(48), HCOOCH3(9); CHO2(39), CO2(4); ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(39)+CH3OCO(48)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
213. OH*(12) + CO2(4) ⇔ CHO3X(104) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -3.30
S298 (cal/mol*K) = -28.36
G298 (kcal/mol) = 5.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(104); OH*(12), CHO3X(104); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(104) 1.000e-01 0.000 17.462 STICK
214. OH*(12) + CO2(4) ⇔ CHO3X(105) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(333.272,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 79.65
S298 (cal/mol*K) = -26.36
G298 (kcal/mol) = 87.51
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(105); OH*(12), CHO3X(105); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(105) 1.000e-01 0.000 79.654 STICK
215. CO2(4) + HCO*(16) ⇔ SX(106) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(149.996,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 35.85
S298 (cal/mol*K) = -26.37
G298 (kcal/mol) = 43.71
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(106); HCO*(16), SX(106); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+HCO*(16)=SX(106) 1.000e-01 0.000 35.850 STICK
216. CO2(4) + HCO*(16) ⇔ SX(107) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(153.037,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 151.9 to 153.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.29
S298 (cal/mol*K) = -23.02
G298 (kcal/mol) = 43.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(107); HCO*(16), SX(107); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 151.9 to 153.0 kJ/mol to match endothermicity of reaction. CO2(4)+HCO*(16)=SX(107) 1.000e-01 0.000 36.577 STICK
217. CO2(4) + HCOO*(17) ⇔ SX(108) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(112.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 111.8 to 112.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.72
S298 (cal/mol*K) = -14.92
G298 (kcal/mol) = 31.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(108); HCOO*(17), SX(108); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 111.8 to 112.1 kJ/mol to match endothermicity of reaction. CO2(4)+HCOO*(17)=SX(108) 1.000e-01 0.000 26.796 STICK
218. CO2(4) + HCOO*(17) ⇔ SX(109) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(250.917,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 248.0 to 250.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.28
S298 (cal/mol*K) = -21.66
G298 (kcal/mol) = 65.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(109); HCOO*(17), SX(109); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 248.0 to 250.9 kJ/mol to match endothermicity of reaction. CO2(4)+HCOO*(17)=SX(109) 1.000e-01 0.000 59.971 STICK
219. CO2(4) + COOH*(18) ⇔ SX(110) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(97.8727,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 23.39
S298 (cal/mol*K) = -27.85
G298 (kcal/mol) = 31.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(110); COOH*(18), SX(110); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+COOH*(18)=SX(110) 1.000e-01 0.000 23.392 STICK
220. CO2(4) + COOH*(18) ⇔ SX(111) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(121.534,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 29.05
S298 (cal/mol*K) = -24.57
G298 (kcal/mol) = 36.37
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(111); COOH*(18), SX(111); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+COOH*(18)=SX(111) 1.000e-01 0.000 29.047 STICK
221. CO2(4) + CH3O*(21) ⇔ SX(112) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 2.31
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 10.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(112); CH3O*(21), SX(112); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O*(21)=SX(112) 1.000e-01 0.000 17.462 STICK
222. CO2(4) + CH3O*(21) ⇔ SX(113) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(265.533,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 263.8 to 265.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.04
S298 (cal/mol*K) = -25.55
G298 (kcal/mol) = 70.65
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(113); CH3O*(21), SX(113); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 263.8 to 265.5 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O*(21)=SX(113) 1.000e-01 0.000 63.464 STICK
223. CO2(4) + CH3O2*(22) ⇔ SX(114) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.75
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = 16.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(114); CH3O2*(22), SX(114); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O2*(22)=SX(114) 1.000e-01 0.000 17.462 STICK
224. CO2(4) + CH3O2*(22) ⇔ SX(115) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(282.754,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 278.1 to 282.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.47
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = 76.57
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(115); CH3O2*(22), SX(115); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 278.1 to 282.8 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O2*(22)=SX(115) 1.000e-01 0.000 67.580 STICK
225. CO2(4) + CH4(24) ⇔ S(116) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-10.3-4.0-0.8
Arrhenius(A=(36240,'cm^3/(mol*s)'), n=2.83, Ea=(331.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2 CH4 + CO2 <=> C2H4O2 in 1,3_Insertion_CO2/training This reaction matched rate rule [CO2_Cdd;C_methane] family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 8.48
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = 16.62
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH4(24), S(116); CO2(4), S(116); ! Matched reaction 2 CH4 + CO2 <=> C2H4O2 in 1,3_Insertion_CO2/training ! This reaction matched rate rule [CO2_Cdd;C_methane] ! family: 1,3_Insertion_CO2 CO2(4)+CH4(24)=S(116) 3.624000e+04 2.830 79.200
226. HOCO(40) + CH3(42) ⇔ CO2(4) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -11.19
G298 (kcal/mol) = -99.75
! Template reaction: Disproportionation ! Flux pairs: CH3(42), CH4(24); HOCO(40), CO2(4); ! Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HOCO(40)+CH3(42)=CO2(4)+CH4(24) 1.692576e+13 -0.250 0.000
227. CHO2(39) + CH3(42) ⇔ CO2(4) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(3.39715e+06,'m^3/(mol*s)'), n=-0.157081, Ea=(4.79603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -116.52
S298 (cal/mol*K) = -12.09
G298 (kcal/mol) = -112.92
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), CO2(4); CH3(42), CH4(24); ! Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(39)+CH3(42)=CO2(4)+CH4(24) 3.397145e+12 -0.157 1.146
228. OH(28) + CH2OH(44) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training This reaction matched rate rule [O_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -89.12
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -87.68
! Template reaction: Disproportionation ! Flux pairs: OH(28), H2O(5); CH2OH(44), CH2O(6); ! Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;O_Csrad] ! family: Disproportionation OH(28)+CH2OH(44)=H2O(5)+CH2O(6) 2.410000e+13 0.000 0.000
229. OH(28) + CH3O(43) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(27943.5,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -97.82
S298 (cal/mol*K) = -1.11
G298 (kcal/mol) = -97.49
! Template reaction: Disproportionation ! Flux pairs: CH3O(43), CH2O(6); OH(28), H2O(5); ! Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(28)+CH3O(43)=H2O(5)+CH2O(6) 2.794351e+10 1.000 -0.595
230. OH(28) + CH3O2(67) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -110.08
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -108.21
! Template reaction: Disproportionation ! Flux pairs: OH(28), H2O(5); CH3O2(67), HCOOH(7); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(28)+CH3O2(67)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
231. OH(28) + HOCH2O(50) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.55
S298 (cal/mol*K) = -3.81
G298 (kcal/mol) = -115.42
! Template reaction: Disproportionation ! Flux pairs: HOCH2O(50), HCOOH(7); OH(28), H2O(5); ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(28)+HOCH2O(50)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
232. OH(28) + C2H5O2(68) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -108.45
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -107.41
! Template reaction: Disproportionation ! Flux pairs: OH(28), H2O(5); C2H5O2(68), HCOOCH3(9); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(28)+C2H5O2(68)=H2O(5)+HCOOCH3(9) 2.410000e+13 0.000 0.000
233. OH(28) + C2H5O2(69) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -117.10
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -115.90
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); OH(28), H2O(5); ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(28)+C2H5O2(69)=H2O(5)+HCOOCH3(9) 4.820000e+13 0.000 0.000
234. S(117) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -64.74
S298 (cal/mol*K) = 26.12
G298 (kcal/mol) = -72.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(117), CH2O(6); S(117), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(117)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
235. C2H4O2(45) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.17
S298 (cal/mol*K) = 31.03
G298 (kcal/mol) = -71.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O2(45), CH2O(6); C2H4O2(45), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O2(45)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
236. S(118) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -115.93
S298 (cal/mol*K) = 33.86
G298 (kcal/mol) = -126.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(118), CH2O(6); S(118), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(118)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
237. CH2O(6) + CH2O(6) ⇔ S(119) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.7-10.7-4.9-1.5
Arrhenius(A=(1.36636e-32,'m^3/(mol*s)'), n=10.9581, Ea=(224.175,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Ea raised from 222.9 to 224.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 52.23
S298 (cal/mol*K) = -42.90
G298 (kcal/mol) = 65.02
! Template reaction: 2+2_cycloaddition ! Flux pairs: CH2O(6), S(119); CH2O(6), S(119); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Ea raised from 222.9 to 224.2 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2O(6)=S(119) 1.366355e-26 10.958 53.579
238. HCO(37) + CH2OH(44) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training This reaction matched rate rule [CO_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -58.78
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -57.01
! Template reaction: Disproportionation ! Flux pairs: HCO(37), CH2O(6); CH2OH(44), CH2O(6); ! Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;O_Csrad] ! family: Disproportionation HCO(37)+CH2OH(44)=CH2O(6)+CH2O(6) 1.810000e+14 0.000 0.000
239. HCO(37) + CH3O(43) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.71712e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.48
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -66.82
! Template reaction: Disproportionation ! Flux pairs: CH3O(43), CH2O(6); HCO(37), CH2O(6); ! Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCO(37)+CH3O(43)=CH2O(6)+CH2O(6) 1.717117e+14 0.000 0.000
240. S(120) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.61
S298 (cal/mol*K) = 21.79
G298 (kcal/mol) = -88.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(120), HCOOH(7); S(120), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(120)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
241. S(121) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.57
S298 (cal/mol*K) = 30.29
G298 (kcal/mol) = -90.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(121), HCOOH(7); S(121), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(121)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
242. S(122) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.74
S298 (cal/mol*K) = 23.35
G298 (kcal/mol) = -88.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(122), HCOOH(7); S(122), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(122)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
243. S(123) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -131.82
S298 (cal/mol*K) = 29.47
G298 (kcal/mol) = -140.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(123), HCOOH(7); S(123), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(123)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
244. CH2O(6) + HCOOH(7) ⇔ S(124) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.6-14.0-7.0-3.1
Arrhenius(A=(2.73271e-32,'m^3/(mol*s)'), n=10.9581, Ea=(293.411,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Ea raised from 289.1 to 293.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 69.09
S298 (cal/mol*K) = -39.95
G298 (kcal/mol) = 81.00
! Template reaction: 2+2_cycloaddition ! Flux pairs: HCOOH(7), S(124); CH2O(6), S(124); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Ea raised from 289.1 to 293.4 kJ/mol to match endothermicity of reaction. CH2O(6)+HCOOH(7)=S(124) 2.732710e-26 10.958 70.127
245. HCO(37) + CH3O2(67) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.74
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = -77.54
! Template reaction: Disproportionation ! Flux pairs: HCO(37), HCOOH(7); CH3O2(67), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(37)+CH3O2(67)=CH2O(6)+HCOOH(7) 3.620000e+14 0.000 0.000
246. HCO(37) + HOCH2O(50) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.21
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -84.75
! Template reaction: Disproportionation ! Flux pairs: HOCH2O(50), HCOOH(7); HCO(37), CH2O(6); ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(37)+HOCH2O(50)=CH2O(6)+HCOOH(7) 8.573997e+11 0.200 -0.100
247. HOCO(40) + CH2OH(44) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.11
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -67.13
! Template reaction: Disproportionation ! Flux pairs: HOCO(40), HCOOH(7); CH2OH(44), CH2O(6); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(40)+CH2OH(44)=CH2O(6)+HCOOH(7) 1.810000e+14 0.000 0.000
248. CHO2(39) + CH2OH(44) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -7.56
G298 (kcal/mol) = -80.30
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), HCOOH(7); CH2OH(44), CH2O(6); ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(39)+CH2OH(44)=CH2O(6)+HCOOH(7) 3.415318e+13 0.000 0.000
249. HOCO(40) + CH3O(43) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -77.81
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = -76.93
! Template reaction: Disproportionation ! Flux pairs: HOCO(40), HCOOH(7); CH3O(43), CH2O(6); ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HOCO(40)+CH3O(43)=CH2O(6)+HCOOH(7) 5.430000e+14 0.000 0.000
250. CHO2(39) + CH3O(43) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+8.0+8.2
Arrhenius(A=(2940.1,'m^3/(mol*s)'), n=1.39667, Ea=(-3.47621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -91.25
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -90.10
! Template reaction: Disproportionation ! Flux pairs: CHO2(39), HCOOH(7); CH3O(43), CH2O(6); ! Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CHO2(39)+CH3O(43)=CH2O(6)+HCOOH(7) 2.940105e+09 1.397 -0.831
251. S(125) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+6.2+8.1+9.0
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(125.839,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 3.0""")
H298 (kcal/mol) = -30.26
S298 (cal/mol*K) = 36.27
G298 (kcal/mol) = -41.07
! Template reaction: Retroene ! Flux pairs: S(125), CH2O(6); S(125), HCOOH(7); ! Estimated from node Root ! Multiplied by reaction path degeneracy 3.0 S(125)=CH2O(6)+HCOOH(7) 9.897420e+17 -1.733 30.076
252. C2H4O3(95) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+1.2+4.6+6.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(213.371,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = 13.91
S298 (cal/mol*K) = 36.97
G298 (kcal/mol) = 2.90
! Template reaction: Retroene ! Flux pairs: C2H4O3(95), CH2O(6); C2H4O3(95), HCOOH(7); ! Estimated from node Root C2H4O3(95)=CH2O(6)+HCOOH(7) 3.299140e+17 -1.733 50.997
253. CH2OH(44) + CH2OH(44) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -6.73
G298 (kcal/mol) = -64.84
! Template reaction: Disproportionation ! Flux pairs: CH2OH(44), CH3OH(8); CH2OH(44), CH2O(6); ! Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;O_Csrad] ! family: Disproportionation CH2OH(44)+CH2OH(44)=CH2O(6)+CH3OH(8) 4.820000e+12 0.000 0.000
254. CH3O(43) + CH2OH(44) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Flux pairs: CH2OH(44), CH3OH(8); CH3O(43), CH2O(6); ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;O_Csrad] ! family: Disproportionation CH3O(43)+CH2OH(44)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
255. CH3O(43) + CH2OH(44) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Flux pairs: CH2OH(44), CH3OH(8); CH3O(43), CH2O(6); ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] ! family: Disproportionation CH3O(43)+CH2OH(44)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
256. CH3O(43) + CH3O(43) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = 0.69
G298 (kcal/mol) = -84.46
! Template reaction: Disproportionation ! Flux pairs: CH3O(43), CH3OH(8); CH3O(43), CH2O(6); ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(43)+CH3O(43)=CH2O(6)+CH3OH(8) 7.230000e+13 0.000 0.000
257. S(126) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.42
S298 (cal/mol*K) = 23.78
G298 (kcal/mol) = -89.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(126), HCOOCH3(9); S(126), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(126)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
258. S(127) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.38
S298 (cal/mol*K) = 32.27
G298 (kcal/mol) = -92.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(127), HCOOCH3(9); S(127), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(127)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
259. S(128) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = 25.34
G298 (kcal/mol) = -90.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(128), HCOOCH3(9); S(128), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(128)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
260. S(129) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -132.63
S298 (cal/mol*K) = 31.46
G298 (kcal/mol) = -142.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(129), HCOOCH3(9); S(129), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(129)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
261. CH2O(6) + HCOOCH3(9) ⇔ S(130) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.0-14.2-7.1-3.1
Arrhenius(A=(2.73271e-32,'m^3/(mol*s)'), n=10.9581, Ea=(296.421,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Ea raised from 292.5 to 296.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 69.90
S298 (cal/mol*K) = -41.94
G298 (kcal/mol) = 82.40
! Template reaction: 2+2_cycloaddition ! Flux pairs: HCOOCH3(9), S(130); CH2O(6), S(130); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Ea raised from 292.5 to 296.4 kJ/mol to match endothermicity of reaction. CH2O(6)+HCOOCH3(9)=S(130) 2.732710e-26 10.958 70.846
262. HCO(37) + C2H5O2(68) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = -76.74
! Template reaction: Disproportionation ! Flux pairs: HCO(37), HCOOCH3(9); C2H5O2(68), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HCO(37)+C2H5O2(68)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
263. HCO(37) + C2H5O2(69) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.76
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -85.23
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); HCO(37), CH2O(6); ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(37)+C2H5O2(69)=CH2O(6)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
264. CH2OH(44) + C2H3O2(47) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -70.80
S298 (cal/mol*K) = -7.07
G298 (kcal/mol) = -68.69
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(47), HCOOCH3(9); CH2OH(44), CH2O(6); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(44)+C2H3O2(47)=CH2O(6)+HCOOCH3(9) 4.820000e+12 0.000 0.000
265. CH2OH(44) + CH3OCO(48) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.44
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -68.22
! Template reaction: Disproportionation ! Flux pairs: CH3OCO(48), HCOOCH3(9); CH2OH(44), CH2O(6); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(44)+CH3OCO(48)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
266. CH3O(43) + C2H3O2(47) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.50
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -78.50
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(47), HCOOCH3(9); CH3O(43), CH2O(6); ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(43)+C2H3O2(47)=CH2O(6)+HCOOCH3(9) 8.670000e+12 0.000 0.000
267. CH3O(43) + CH3OCO(48) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.14
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -78.03
! Template reaction: Disproportionation ! Flux pairs: CH3OCO(48), HCOOCH3(9); CH3O(43), CH2O(6); ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(43)+CH3OCO(48)=CH2O(6)+HCOOCH3(9) 5.430000e+14 0.000 0.000
269. OH*(12) + CH2O(6) ⇔ CH3O2X(51) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(212.896,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 209.6 to 212.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 50.09
S298 (cal/mol*K) = -31.47
G298 (kcal/mol) = 59.47
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), CH3O2X(51); OH*(12), CH3O2X(51); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 209.6 to 212.9 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O(6)=CH3O2X(51) 5.000e-02 0.000 50.883 STICK
270. HCO*(16) + CH2O(6) ⇔ SX(131) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 1.81
S298 (cal/mol*K) = -39.55
G298 (kcal/mol) = 13.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(131); HCO*(16), SX(131); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+CH2O(6)=SX(131) 5.000e-02 0.000 17.462 STICK
271. HCO*(16) + CH2O(6) ⇔ SX(59) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -21.68
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = -9.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(59); HCO*(16), SX(59); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+CH2O(6)=SX(59) 5.000e-02 0.000 17.462 STICK
272. HCOO*(17) + CH2O(6) ⇔ SX(132) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -7.06
S298 (cal/mol*K) = -25.48
G298 (kcal/mol) = 0.53
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(132); HCOO*(17), SX(132); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+CH2O(6)=SX(132) 5.000e-02 0.000 17.462 STICK
273. HCOO*(17) + CH2O(6) ⇔ SX(133) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(195.312,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 192.3 to 195.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.96
S298 (cal/mol*K) = -24.63
G298 (kcal/mol) = 53.29
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(133); HCOO*(17), SX(133); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 192.3 to 195.3 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O(6)=SX(133) 5.000e-02 0.000 46.681 STICK
274. COOH*(18) + CH2O(6) ⇔ SX(134) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -9.74
S298 (cal/mol*K) = -38.44
G298 (kcal/mol) = 1.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(134); COOH*(18), SX(134); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(134) 5.000e-02 0.000 17.462 STICK
275. COOH*(18) + CH2O(6) ⇔ SX(135) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -28.38
S298 (cal/mol*K) = -42.28
G298 (kcal/mol) = -15.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(135); COOH*(18), SX(135); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(135) 5.000e-02 0.000 17.462 STICK
276. CH2O(6) + CH3O*(21) ⇔ SX(136) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -17.10
S298 (cal/mol*K) = -28.18
G298 (kcal/mol) = -8.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(136); CH3O*(21), SX(136); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O*(21)=SX(136) 5.000e-02 0.000 17.462 STICK
277. CH2O(6) + CH3O*(21) ⇔ SX(137) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(219.447,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 217.0 to 219.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.87
S298 (cal/mol*K) = -29.77
G298 (kcal/mol) = 60.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(137); CH3O*(21), SX(137); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 217.0 to 219.4 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O*(21)=SX(137) 5.000e-02 0.000 52.449 STICK
278. CH2O(6) + CH3O2*(22) ⇔ SX(138) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -13.83
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -2.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(138); CH3O2*(22), SX(138); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O2*(22)=SX(138) 5.000e-02 0.000 17.462 STICK
279. CH2O(6) + CH3O2*(22) ⇔ SX(139) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(227.149,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 222.4 to 227.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.14
S298 (cal/mol*K) = -36.85
G298 (kcal/mol) = 64.12
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(139); CH3O2*(22), SX(139); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 222.4 to 227.1 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O2*(22)=SX(139) 5.000e-02 0.000 54.290 STICK
280. CH3(42) + CH2OH(44) ⇔ CH2O(6) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 57 CH3O + CH3 <=> CH4 + CH2O in Disproportionation/training This reaction matched rate rule [C_methyl;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.42
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -73.05
! Template reaction: Disproportionation ! Flux pairs: CH3(42), CH4(24); CH2OH(44), CH2O(6); ! Matched reaction 57 CH3O + CH3 <=> CH4 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_methyl;O_Csrad] ! family: Disproportionation CH3(42)+CH2OH(44)=CH2O(6)+CH4(24) 8.490000e+13 0.000 0.000
281. CH3(42) + CH3O(43) ⇔ CH2O(6) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.2
Arrhenius(A=(7.57174e+07,'m^3/(mol*s)'), n=-0.509028, Ea=(-0.0566583,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.12
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -82.86
! Template reaction: Disproportionation ! Flux pairs: CH3O(43), CH2O(6); CH3(42), CH4(24); ! Estimated using template [Cs_rad;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3(42)+CH3O(43)=CH2O(6)+CH4(24) 7.571738e+13 -0.509 -0.014
282. S(140) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -98.47
S298 (cal/mol*K) = 20.22
G298 (kcal/mol) = -104.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(140), HCOOH(7); S(140), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(140)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
283. S(141) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.14
S298 (cal/mol*K) = 22.61
G298 (kcal/mol) = -107.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(141), HCOOH(7); S(141), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(141)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
284. S(142) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -149.88
S298 (cal/mol*K) = 26.33
G298 (kcal/mol) = -157.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(142), HCOOH(7); S(142), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(142)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
285. HCOOH(7) + HCOOH(7) ⇔ S(143) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.2-17.9-9.7-5.2
Arrhenius(A=(1.36636e-32,'m^3/(mol*s)'), n=10.9581, Ea=(362.647,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.96
S298 (cal/mol*K) = -39.76
G298 (kcal/mol) = 97.81
! Template reaction: 2+2_cycloaddition ! Flux pairs: HCOOH(7), S(143); HCOOH(7), S(143); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOH(7)=S(143) 1.366355e-26 10.958 86.675
286. HOCO(40) + CH3O2(67) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.07
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = -87.65
! Template reaction: Disproportionation ! Flux pairs: HOCO(40), HCOOH(7); CH3O2(67), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(40)+CH3O2(67)=HCOOH(7)+HCOOH(7) 3.620000e+14 0.000 0.000
287. HOCO(40) + HOCH2O(50) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.54
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -94.86
! Template reaction: Disproportionation ! Flux pairs: HOCH2O(50), HCOOH(7); HOCO(40), HCOOH(7); ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(40)+HOCH2O(50)=HCOOH(7)+HCOOH(7) 8.573997e+11 0.200 -0.100
288. CHO2(39) + CH3O2(67) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.83064e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -103.51
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -100.82
! Template reaction: Disproportionation ! Flux pairs: CH3O2(67), HCOOH(7); CHO2(39), HCOOH(7); ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(39)+CH3O2(67)=HCOOH(7)+HCOOH(7) 6.830637e+13 0.000 0.000
289. CHO2(39) + HOCH2O(50) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -109.98
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -108.04
! Template reaction: Disproportionation ! Flux pairs: HOCH2O(50), HCOOH(7); CHO2(39), HCOOH(7); ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(39)+HOCH2O(50)=HCOOH(7)+HCOOH(7) 9.640000e+13 0.000 0.000
290. S(144) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+7.6+9.0+9.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(96.5084,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -49.04
S298 (cal/mol*K) = 37.56
G298 (kcal/mol) = -60.23
! Template reaction: Retroene ! Flux pairs: S(144), HCOOH(7); S(144), HCOOH(7); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(144)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 23.066
291. S(145) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+3.7+6.3+7.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(171.338,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -5.65
S298 (cal/mol*K) = 30.67
G298 (kcal/mol) = -14.80
! Template reaction: Retroene ! Flux pairs: S(145), HCOOH(7); S(145), HCOOH(7); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(145)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 40.951
292. CH2OH(44) + CH3O2(67) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.81
S298 (cal/mol*K) = -8.18
G298 (kcal/mol) = -85.37
! Template reaction: Disproportionation ! Flux pairs: CH2OH(44), CH3OH(8); CH3O2(67), HCOOH(7); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(44)+CH3O2(67)=HCOOH(7)+CH3OH(8) 9.640000e+12 0.000 0.000
293. CH3O(43) + CH3O2(67) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.51
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -95.18
! Template reaction: Disproportionation ! Flux pairs: CH3O2(67), HCOOH(7); CH3O(43), CH3OH(8); ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(43)+CH3O2(67)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
294. CH2OH(44) + HOCH2O(50) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.28
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -92.58
! Template reaction: Disproportionation ! Flux pairs: HOCH2O(50), HCOOH(7); CH2OH(44), CH3OH(8); ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(44)+HOCH2O(50)=HCOOH(7)+CH3OH(8) 9.640000e+11 0.000 0.000
295. CH3O(43) + HOCH2O(50) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.98
S298 (cal/mol*K) = -2.00
G298 (kcal/mol) = -102.39
! Template reaction: Disproportionation ! Flux pairs: HOCH2O(50), HCOOH(7); CH3O(43), CH3OH(8); ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(43)+HOCH2O(50)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
296. S(146) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -99.28
S298 (cal/mol*K) = 20.83
G298 (kcal/mol) = -105.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(146), HCOOCH3(9); S(146), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(146)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
297. S(147) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(147), HCOOCH3(9); S(147), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(147)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
298. S(148) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(148), HCOOCH3(9); S(148), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(148)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
299. S(149) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -150.69
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -159.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(149), HCOOCH3(9); S(149), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(149)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
300. HCOOH(7) + HCOOCH3(9) ⇔ S(150) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.2-17.8-9.5-4.9
Arrhenius(A=(2.73271e-32,'m^3/(mol*s)'), n=10.9581, Ea=(365.657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.77
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = 98.80
! Template reaction: 2+2_cycloaddition ! Flux pairs: HCOOCH3(9), S(150); HCOOH(7), S(150); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOCH3(9)=S(150) 2.732710e-26 10.958 87.394
301. HOCO(40) + C2H5O2(68) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.44
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = -86.85
! Template reaction: Disproportionation ! Flux pairs: HOCO(40), HCOOCH3(9); C2H5O2(68), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(40)+C2H5O2(68)=HCOOH(7)+HCOOCH3(9) 1.810000e+14 0.000 0.000
302. HOCO(40) + C2H5O2(69) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.09
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -95.34
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); HOCO(40), HCOOH(7); ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(40)+C2H5O2(69)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
303. CHO2(39) + C2H5O2(68) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.88
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -100.03
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(68), HCOOCH3(9); CHO2(39), HCOOH(7); ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(39)+C2H5O2(68)=HCOOH(7)+HCOOCH3(9) 3.415318e+13 0.000 0.000
304. CHO2(39) + C2H5O2(69) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -110.53
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -108.51
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); CHO2(39), HCOOH(7); ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(39)+C2H5O2(69)=HCOOH(7)+HCOOCH3(9) 9.640000e+13 0.000 0.000
305. CH3O2(67) + C2H3O2(47) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.76
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -89.22
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(47), HCOOCH3(9); CH3O2(67), HCOOH(7); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(67)+C2H3O2(47)=HCOOH(7)+HCOOCH3(9) 9.640000e+12 0.000 0.000
306. CH3O2(67) + CH3OCO(48) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.40
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -88.75
! Template reaction: Disproportionation ! Flux pairs: CH3OCO(48), HCOOCH3(9); CH3O2(67), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(67)+CH3OCO(48)=HCOOH(7)+HCOOCH3(9) 3.620000e+14 0.000 0.000
307. HOCH2O(50) + C2H3O2(47) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.23
S298 (cal/mol*K) = -6.05
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(47), HCOOCH3(9); HOCH2O(50), HCOOH(7); ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(50)+C2H3O2(47)=HCOOH(7)+HCOOCH3(9) 9.640000e+11 0.000 0.000
308. HOCH2O(50) + CH3OCO(48) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.87
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -95.96
! Template reaction: Disproportionation ! Flux pairs: CH3OCO(48), HCOOCH3(9); HOCH2O(50), HCOOH(7); ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(50)+CH3OCO(48)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
309. S(151) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+7.6+9.0+9.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(95.3463,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root Multiplied by reaction path degeneracy 2.0""")
H298 (kcal/mol) = -49.85
S298 (cal/mol*K) = 39.54
G298 (kcal/mol) = -61.64
! Template reaction: Retroene ! Flux pairs: S(151), HCOOCH3(9); S(151), HCOOH(7); ! Estimated from node Root ! Multiplied by reaction path degeneracy 2.0 S(151)=HCOOH(7)+HCOOCH3(9) 6.598280e+17 -1.733 22.788
310. S(152) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+3.5+6.1+7.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(169.709,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, data_mean=0.0, correlation='Root',), comment="""Estimated from node Root""")
H298 (kcal/mol) = -6.47
S298 (cal/mol*K) = 31.28
G298 (kcal/mol) = -15.79
! Template reaction: Retroene ! Flux pairs: S(152), HCOOCH3(9); S(152), HCOOH(7); ! Estimated from node Root S(152)=HCOOH(7)+HCOOCH3(9) 3.299140e+17 -1.733 40.561
311. H*(10) + HCOOH(7) ⇔ CH3O2X(52) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.80
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = 19.65
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), CH3O2X(52); H*(10), CH3O2X(52); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOH(7)=CH3O2X(52) 5.000e-02 0.000 17.462 STICK
312. OH*(12) + HCOOH(7) ⇔ SX(153) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -4.17
S298 (cal/mol*K) = -24.23
G298 (kcal/mol) = 3.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(153); OH*(12), SX(153); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(153) 5.000e-02 0.000 17.462 STICK
313. OH*(12) + HCOOH(7) ⇔ SX(154) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(285.841,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 68.32
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = 75.67
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(154); OH*(12), SX(154); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(154) 5.000e-02 0.000 68.318 STICK
314. HCO*(16) + HCOOH(7) ⇔ SX(155) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.92
S298 (cal/mol*K) = -25.63
G298 (kcal/mol) = 22.56
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(155); HCO*(16), SX(155); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+HCOOH(7)=SX(155) 5.000e-02 0.000 17.462 STICK
315. HCO*(16) + HCOOH(7) ⇔ SX(156) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.87
S298 (cal/mol*K) = -30.66
G298 (kcal/mol) = 22.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(156); HCO*(16), SX(156); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+HCOOH(7)=SX(156) 5.000e-02 0.000 17.462 STICK
316. HCOO*(17) + HCOOH(7) ⇔ SX(157) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.51
S298 (cal/mol*K) = -17.80
G298 (kcal/mol) = 17.81
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(157); HCOO*(17), SX(157); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOH(7)=SX(157) 5.000e-02 0.000 17.462 STICK
317. HCOO*(17) + HCOOH(7) ⇔ SX(158) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(268.186,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 267.8 to 268.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.01
S298 (cal/mol*K) = -21.48
G298 (kcal/mol) = 70.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(158); HCOO*(17), SX(158); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 267.8 to 268.2 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH(7)=SX(158) 5.000e-02 0.000 64.098 STICK
318. COOH*(18) + HCOOH(7) ⇔ SX(159) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 0.74
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = 8.88
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(159); COOH*(18), SX(159); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(159) 5.000e-02 0.000 17.462 STICK
319. COOH*(18) + HCOOH(7) ⇔ SX(160) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.62
S298 (cal/mol*K) = -32.20
G298 (kcal/mol) = 15.22
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(160); COOH*(18), SX(160); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(160) 5.000e-02 0.000 17.462 STICK
320. HCOOH(7) + CH3O*(21) ⇔ SX(161) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 2.30
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = 9.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(161); CH3O*(21), SX(161); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(21)=SX(161) 5.000e-02 0.000 17.462 STICK
321. HCOOH(7) + CH3O*(21) ⇔ SX(162) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(283.539,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 67.77
S298 (cal/mol*K) = -25.37
G298 (kcal/mol) = 75.33
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(162); CH3O*(21), SX(162); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(21)=SX(162) 5.000e-02 0.000 67.767 STICK
322. HCOOH(7) + CH3O2*(22) ⇔ SX(163) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.74
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = 15.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(163); CH3O2*(22), SX(163); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O2*(22)=SX(163) 5.000e-02 0.000 17.462 STICK
323. HCOOH(7) + CH3O2*(22) ⇔ SX(164) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(300.023,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 297.9 to 300.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.20
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = 81.24
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(164); CH3O2*(22), SX(164); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 297.9 to 300.0 kJ/mol to match endothermicity of reaction. HCOOH(7)+CH3O2*(22)=SX(164) 5.000e-02 0.000 71.707 STICK
324. CH3(42) + CH3O2(67) ⇔ HCOOH(7) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(3.38515e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.38
S298 (cal/mol*K) = -9.41
G298 (kcal/mol) = -93.58
! Template reaction: Disproportionation ! Flux pairs: CH3(42), CH4(24); CH3O2(67), HCOOH(7); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(42)+CH3O2(67)=HCOOH(7)+CH4(24) 3.385153e+13 -0.250 0.000
325. CH3(42) + HOCH2O(50) ⇔ HCOOH(7) + CH4(24) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(432606,'m^3/(mol*s)'), n=0.133333, Ea=(0.229888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.86
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -100.79
! Template reaction: Disproportionation ! Flux pairs: HOCH2O(50), HCOOH(7); CH3(42), CH4(24); ! Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(42)+HOCH2O(50)=HCOOH(7)+CH4(24) 4.326064e+11 0.133 0.055
326. CH2OH(44) + C2H5O2(68) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -86.18
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = -84.57
! Template reaction: Disproportionation ! Flux pairs: CH2OH(44), CH3OH(8); C2H5O2(68), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(44)+C2H5O2(68)=CH3OH(8)+HCOOCH3(9) 4.820000e+12 0.000 0.000
327. CH2OH(44) + C2H5O2(69) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.83
S298 (cal/mol*K) = -5.94
G298 (kcal/mol) = -93.06
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); CH2OH(44), CH3OH(8); ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(44)+C2H5O2(69)=CH3OH(8)+HCOOCH3(9) 9.640000e+11 0.000 0.000
328. CH3O(43) + C2H5O2(68) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -94.88
S298 (cal/mol*K) = -1.67
G298 (kcal/mol) = -94.38
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(68), HCOOCH3(9); CH3O(43), CH3OH(8); ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(43)+C2H5O2(68)=CH3OH(8)+HCOOCH3(9) 2.410000e+13 0.000 0.000
329. CH3O(43) + C2H5O2(69) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.53
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -102.86
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); CH3O(43), CH3OH(8); ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(43)+C2H5O2(69)=CH3OH(8)+HCOOCH3(9) 4.820000e+13 0.000 0.000
330. S(165) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -100.09
S298 (cal/mol*K) = 24.19
G298 (kcal/mol) = -107.30
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(165), HCOOCH3(9); S(165), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(165)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
331. S(166) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -102.76
S298 (cal/mol*K) = 26.59
G298 (kcal/mol) = -110.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(166), HCOOCH3(9); S(166), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(166)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
332. S(167) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -151.50
S298 (cal/mol*K) = 30.30
G298 (kcal/mol) = -160.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(167), HCOOCH3(9); S(167), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(167)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
333. HCOOCH3(9) + HCOOCH3(9) ⇔ S(168) 2+2_cycloaddition
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.8-18.2-9.9-5.3
Arrhenius(A=(1.36636e-32,'m^3/(mol*s)'), n=10.9581, Ea=(368.667,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1COCSCdCdd->Cd',), comment="""Estimated from node Root_N-1COCSCdCdd->Cd Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.58
S298 (cal/mol*K) = -43.73
G298 (kcal/mol) = 100.61
! Template reaction: 2+2_cycloaddition ! Flux pairs: HCOOCH3(9), S(168); HCOOCH3(9), S(168); ! Estimated from node Root_N-1COCSCdCdd->Cd ! Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+HCOOCH3(9)=S(168) 1.366355e-26 10.958 88.113
334. C2H3O2(47) + C2H5O2(68) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -90.12
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -88.42
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(47), HCOOCH3(9); C2H5O2(68), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3O2(47)+C2H5O2(68)=HCOOCH3(9)+HCOOCH3(9) 4.820000e+12 0.000 0.000
335. C2H3O2(47) + C2H5O2(69) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.77
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -96.90
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); C2H3O2(47), HCOOCH3(9); ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O2(47)+C2H5O2(69)=HCOOCH3(9)+HCOOCH3(9) 9.640000e+11 0.000 0.000
336. CH3OCO(48) + C2H5O2(68) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.77
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -87.95
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(68), HCOOCH3(9); CH3OCO(48), HCOOCH3(9); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3OCO(48)+C2H5O2(68)=HCOOCH3(9)+HCOOCH3(9) 1.810000e+14 0.000 0.000
337. CH3OCO(48) + C2H5O2(69) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.42
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); CH3OCO(48), HCOOCH3(9); ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3OCO(48)+C2H5O2(69)=HCOOCH3(9)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
338. H*(10) + HCOOCH3(9) ⇔ SX(136) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 2.09
S298 (cal/mol*K) = -29.76
G298 (kcal/mol) = 10.96
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(136); H*(10), SX(136); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(136) 5.000e-02 0.000 17.462 STICK
339. H*(10) + HCOOCH3(9) ⇔ SX(169) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 10.16
S298 (cal/mol*K) = -29.16
G298 (kcal/mol) = 18.85
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(169); H*(10), SX(169); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(169) 5.000e-02 0.000 17.462 STICK
340. OH*(12) + HCOOCH3(9) ⇔ SX(161) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -3.36
S298 (cal/mol*K) = -24.84
G298 (kcal/mol) = 4.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(161); OH*(12), SX(161); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(161) 5.000e-02 0.000 17.462 STICK
341. OH*(12) + HCOOCH3(9) ⇔ SX(170) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(280.836,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 67.12
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 75.71
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(170); OH*(12), SX(170); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(170) 5.000e-02 0.000 67.121 STICK
342. HCO*(16) + HCOOCH3(9) ⇔ SX(171) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.73
S298 (cal/mol*K) = -27.62
G298 (kcal/mol) = 23.96
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(171); HCO*(16), SX(171); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+HCOOCH3(9)=SX(171) 5.000e-02 0.000 17.462 STICK
343. HCO*(16) + HCOOCH3(9) ⇔ SX(172) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.68
S298 (cal/mol*K) = -32.65
G298 (kcal/mol) = 23.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(172); HCO*(16), SX(172); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+HCOOCH3(9)=SX(172) 5.000e-02 0.000 17.462 STICK
344. HCOO*(17) + HCOOCH3(9) ⇔ SX(173) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.32
S298 (cal/mol*K) = -19.79
G298 (kcal/mol) = 19.22
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(173); HCOO*(17), SX(173); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOCH3(9)=SX(173) 5.000e-02 0.000 17.462 STICK
345. HCOO*(17) + HCOOCH3(9) ⇔ SX(174) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(271.221,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 64.82
S298 (cal/mol*K) = -23.47
G298 (kcal/mol) = 71.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(174); HCOO*(17), SX(174); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOCH3(9)=SX(174) 5.000e-02 0.000 64.823 STICK
346. COOH*(18) + HCOOCH3(9) ⇔ SX(175) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 1.55
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = 10.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(175); COOH*(18), SX(175); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(175) 5.000e-02 0.000 17.462 STICK
347. COOH*(18) + HCOOCH3(9) ⇔ SX(176) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.43
S298 (cal/mol*K) = -34.19
G298 (kcal/mol) = 16.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(176); COOH*(18), SX(176); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(176) 5.000e-02 0.000 17.462 STICK
348. CH3O*(21) + HCOOCH3(9) ⇔ SX(177) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 3.11
S298 (cal/mol*K) = -26.18
G298 (kcal/mol) = 10.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(177); CH3O*(21), SX(177); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(21)+HCOOCH3(9)=SX(177) 5.000e-02 0.000 17.462 STICK
349. CH3O*(21) + HCOOCH3(9) ⇔ SX(178) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(286.93,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 68.58
S298 (cal/mol*K) = -27.36
G298 (kcal/mol) = 76.73
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(178); CH3O*(21), SX(178); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(21)+HCOOCH3(9)=SX(178) 5.000e-02 0.000 68.578 STICK
350. CH3O2*(22) + HCOOCH3(9) ⇔ SX(179) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.55
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = 16.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(179); CH3O2*(22), SX(179); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2*(22)+HCOOCH3(9)=SX(179) 5.000e-02 0.000 17.462 STICK
351. CH3O2*(22) + HCOOCH3(9) ⇔ SX(180) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(303.033,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 301.3 to 303.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 72.01
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = 82.65
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(180); CH3O2*(22), SX(180); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 301.3 to 303.0 kJ/mol to match endothermicity of reaction. CH3O2*(22)+HCOOCH3(9)=SX(180) 5.000e-02 0.000 72.427 STICK
352. CH3(42) + C2H5O2(68) ⇔ CH4(24) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.75
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -92.78
! Template reaction: Disproportionation ! Flux pairs: CH3(42), CH4(24); C2H5O2(68), HCOOCH3(9); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(42)+C2H5O2(68)=CH4(24)+HCOOCH3(9) 1.692576e+13 -0.250 0.000
353. CH3(42) + C2H5O2(69) ⇔ CH4(24) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(432606,'m^3/(mol*s)'), n=0.133333, Ea=(0.229888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.40
S298 (cal/mol*K) = -7.16
G298 (kcal/mol) = -101.27
! Template reaction: Disproportionation ! Flux pairs: C2H5O2(69), HCOOCH3(9); CH3(42), CH4(24); ! Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(42)+C2H5O2(69)=CH4(24)+HCOOCH3(9) 4.326064e+11 0.133 0.055
356. H*(10) + CO*(14) ⇔ X(1) + CHOX(181) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+10.3+12.7+13.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(137.618,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;H-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 22.05
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = 22.11
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), CHOX(181); CO*(14), CHOX(181); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;H-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta H*(10)+CO*(14)=X(1)+CHOX(181) 3.048000e+21 0.000 32.891
358. H*(10) + HCO*(16) ⇔ X(1) + CH2OX(57) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+10.8+13.0+14.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(127.514,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 17.58
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = 18.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), CH2OX(57); HCO*(16), CH2OX(57); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta H*(10)+HCO*(16)=X(1)+CH2OX(57) 3.048000e+21 0.000 30.477
362. H*(10) + COOH*(18) ⇔ X(1) + SX(182) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+8.0+11.2+12.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(180.773,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 41.15
S298 (cal/mol*K) = -6.19
G298 (kcal/mol) = 42.99
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(182); COOH*(18), SX(182); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta H*(10)+COOH*(18)=X(1)+SX(182) 3.048000e+21 0.000 43.206
368. H*(10) + HCOOH*(19) ⇔ X(1) + CH3O2X(52) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C=O;H*] for rate rule [2R-C=O;H*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 24.35
S298 (cal/mol*K) = 6.79
G298 (kcal/mol) = 22.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: H*(10), CH3O2X(52); HCOOH*(19), CH3O2X(52); ! Estimated using template [C=O;H*] for rate rule [2R-C=O;H*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW H*(10)+HCOOH*(19)=X(1)+CH3O2X(52) 3.125000e+24 -0.475 28.011
374. X(1) + X(1) + CH4O2(183) ⇔ H*(10) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.41
S298 (cal/mol*K) = -31.72
G298 (kcal/mol) = 8.05
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(183), CH3O2*(22); X(1), H*(10); X(1), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O2(183)=H*(10)+CH3O2*(22) 1.500e-02 0.000 1.195 STICK
375. X(1) + SX(184) ⇔ H*(10) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R-H;VacantSite] for rate rule [O-H;VacantSite] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 0.99
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = 8.38
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(184), H*(10); SX(184), CH3O2*(22); ! Estimated using template [R-H;VacantSite] for rate rule [O-H;VacantSite] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(184)=H*(10)+CH3O2*(22) 5.420154e+21 0.043 16.108
382. O2X2(185) ⇔ O*(11) + O*(11) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -49.19
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -48.61
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: O2X2(185), O*(11); O2X2(185), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation O2X2(185)=O*(11)+O*(11) 8.960000e+10 0.422 0.000
383. X(1) + O2X(186) ⇔ O*(11) + O*(11) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW Ea raised from -184.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -100.03
S298 (cal/mol*K) = -21.88
G298 (kcal/mol) = -93.51
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: O2X(186), O*(11); O2X(186), O*(11); ! Exact match found for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW ! Ea raised from -184.1 to 0.0 kJ/mol. X(1)+O2X(186)=O*(11)+O*(11) 2.000000e+17 0.000 0.000
384. X(1) + HO2X(187) ⇔ O*(11) + OH*(12) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -50.09
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -48.21
! Template reaction: Surface_Dissociation ! Flux pairs: HO2X(187), OH*(12); HO2X(187), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HO2X(187)=O*(11)+OH*(12) 2.250000e+20 0.188 7.075
385. O*(11) + H2O*(13) ⇔ H*(10) + HO2X(187) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+5.1+10.1+12.6
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(287.531,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.72
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = 70.65
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: H2O*(13), HO2X(187); O*(11), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+H2O*(13)=H*(10)+HO2X(187) 4.782614e+24 -0.188 68.722
389. X(1) + CHO3X(188) ⇔ O*(11) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -73.97
S298 (cal/mol*K) = -12.16
G298 (kcal/mol) = -70.35
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(188), HCOO*(17); CHO3X(188), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(188)=O*(11)+HCOO*(17) 2.250000e+20 0.188 7.075
390. HO2X(187) + CO*(14) ⇔ O*(11) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.41
S298 (cal/mol*K) = -0.26
G298 (kcal/mol) = -55.34
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), COOH*(18); HO2X(187), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(187)+CO*(14)=O*(11)+COOH*(18) 1.390000e+21 0.101 4.541
392. X(1) + CHO3X(104) ⇔ O*(11) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C=O;VacantSite] Euclidian distance = 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 5.73
S298 (cal/mol*K) = -4.09
G298 (kcal/mol) = 6.95
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(104), COOH*(18); CHO3X(104), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C=O;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Dissociation X(1)+CHO3X(104)=O*(11)+COOH*(18) 2.250000e+20 0.188 7.075
395. O*(11) + HCOOH*(19) ⇔ HO2X(187) + HCO*(16) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.5+4.6+9.7+12.2
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(291.024,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 69.56
S298 (cal/mol*K) = 5.50
G298 (kcal/mol) = 67.92
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), HCO*(16); O*(11), HO2X(187); ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=HO2X(187)+HCO*(16) 1.405000e+24 -0.101 69.556
397. O*(11) + HCOOH*(19) ⇔ H*(10) + CHO3X(104) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.15
S298 (cal/mol*K) = 2.78
G298 (kcal/mol) = 3.32
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), CHO3X(104); O*(11), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=H*(10)+CHO3X(104) 2.391307e+24 -0.188 37.177
398. O*(11) + HCOOH*(19) ⇔ H*(10) + CHO3X(188) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3+2.2+8.1+11.0
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(336.346,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 80.39
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = 80.05
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), CHO3X(188); O*(11), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+HCOOH*(19)=H*(10)+CHO3X(188) 2.391307e+24 -0.188 80.389
401. X(1) + SX(189) ⇔ O*(11) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -51.05
S298 (cal/mol*K) = -8.59
G298 (kcal/mol) = -48.49
! Template reaction: Surface_Dissociation ! Flux pairs: SX(189), CH3O*(21); SX(189), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(189)=O*(11)+CH3O*(21) 2.250000e+20 0.188 7.075
402. HO2X(187) + CH2O*(20) ⇔ O*(11) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -60.91
S298 (cal/mol*K) = -17.29
G298 (kcal/mol) = -55.76
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), CH3O2*(22); HO2X(187), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HO2X(187)+CH2O*(20)=O*(11)+CH3O2*(22) 1.845000e+20 0.000 0.000
404. X(1) + SX(190) ⇔ O*(11) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -57.04
S298 (cal/mol*K) = -2.20
G298 (kcal/mol) = -56.39
! Template reaction: Surface_Dissociation ! Flux pairs: SX(190), CH3O2*(22); SX(190), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(190)=O*(11)+CH3O2*(22) 2.250000e+20 0.188 7.075
407. O*(11) + CH3OH*(23) ⇔ HO2X(187) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+4.9+9.9+12.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(285.197,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.16
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = 67.98
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), CH3X(35); O*(11), HO2X(187); ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(23)=HO2X(187)+CH3X(35) 1.405000e+24 -0.101 68.164
409. O*(11) + CH3OH*(23) ⇔ H*(10) + SX(189) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+5.6+10.3+12.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(271.252,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 64.83
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = 65.56
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(189); O*(11), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(23)=H*(10)+SX(189) 2.391307e+24 -0.188 64.831
410. X(1) + X(1) + H2O2(32) ⇔ OH*(12) + OH*(12) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -51.05
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -39.62
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: H2O2(32), OH*(12); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+H2O2(32)=OH*(12)+OH*(12) 1.500e-02 0.000 1.195 STICK
411. X(1) + H2O2X(191) ⇔ OH*(12) + OH*(12) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -36.11
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = -32.95
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: H2O2X(191), OH*(12); H2O2X(191), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+H2O2X(191)=OH*(12)+OH*(12) 5.420154e+21 0.043 16.108
412. H*(10) + H2O2X(191) ⇔ OH*(12) + H2O*(13) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -114.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.74
S298 (cal/mol*K) = 2.17
G298 (kcal/mol) = -55.39
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: H2O2X(191), H2O*(13); H*(10), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -114.5 to 0.0 kJ/mol. H*(10)+H2O2X(191)=OH*(12)+H2O*(13) 2.000000e+17 0.000 0.000
413. OH*(12) + CO*(14) ⇔ X(1) + CHO2X(192) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.7+0.9+6.4+9.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(317.806,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 317.3 to 317.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.84
S298 (cal/mol*K) = -6.47
G298 (kcal/mol) = 77.76
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), CHO2X(192); CO*(14), CHO2X(192); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 317.3 to 317.8 kJ/mol to match endothermicity of reaction. OH*(12)+CO*(14)=X(1)+CHO2X(192) 3.048000e+21 0.000 75.957
414. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(104) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;HO*] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -4.34
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -2.80
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(104); CO2*(15), CHO3X(104); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;HO*] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+CO2*(15)=X(1)+CHO3X(104) 6.250000e+24 -0.475 28.011
415. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(105) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.8+2.2+7.8+10.6
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(328.933,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 78.62
S298 (cal/mol*K) = -3.16
G298 (kcal/mol) = 79.56
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(105); CO2*(15), CHO3X(105); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+CO2*(15)=X(1)+CHO3X(105) 6.250000e+24 -0.475 78.617
417. OH*(12) + HCO*(16) ⇔ X(1) + SX(193) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.4-2.9+3.9+7.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(391.205,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 390.9 to 391.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.42
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = 94.86
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(193); HCO*(16), SX(193); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 390.9 to 391.2 kJ/mol to match endothermicity of reaction. OH*(12)+HCO*(16)=X(1)+SX(193) 3.048000e+21 0.000 93.500
420. X(1) + X(1) + CH2O3(194) ⇔ OH*(12) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -66.81
S298 (cal/mol*K) = -44.12
G298 (kcal/mol) = -53.66
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(194), HCOO*(17); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH2O3(194)=OH*(12)+HCOO*(17) 1.500e-02 0.000 1.195 STICK
421. X(1) + SX(195) ⇔ OH*(12) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -54.26
S298 (cal/mol*K) = -10.98
G298 (kcal/mol) = -50.99
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(195), HCOO*(17); SX(195), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(195)=OH*(12)+HCOO*(17) 5.420154e+21 0.043 16.108
423. H2O2X(191) + CO*(14) ⇔ OH*(12) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [HO-OH;*=C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -41.43
S298 (cal/mol*K) = -4.56
G298 (kcal/mol) = -40.07
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO*(14), COOH*(18); H2O2X(191), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [HO-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O2X(191)+CO*(14)=OH*(12)+COOH*(18) 8.140000e+24 -0.274 52.199
424. X(1) + X(1) + CH2O3(196) ⇔ OH*(12) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(58.9076,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 57.8 to 58.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.81
S298 (cal/mol*K) = -31.10
G298 (kcal/mol) = 23.08
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(196), COOH*(18); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 57.8 to 58.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH2O3(196)=OH*(12)+COOH*(18) 1.500e-02 0.000 14.079 STICK
425. OH*(12) + COOH*(18) ⇔ X(1) + SX(197) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.2-3.9+3.3+6.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(408.656,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 97.67
S298 (cal/mol*K) = -4.50
G298 (kcal/mol) = 99.01
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(197); COOH*(18), SX(197); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta OH*(12)+COOH*(18)=X(1)+SX(197) 3.048000e+21 0.000 97.671
426. X(1) + SX(198) ⇔ OH*(12) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.4+14.3+15.3
SurfaceArrhenius(A=(1.08403e+18,'m^2/(mol*s)'), n=0.0435, Ea=(111.333,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW Ea raised from 110.3 to 111.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.36
S298 (cal/mol*K) = 2.04
G298 (kcal/mol) = 25.76
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(198), COOH*(18); SX(198), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW ! Ea raised from 110.3 to 111.3 kJ/mol to match endothermicity of reaction. X(1)+SX(198)=OH*(12)+COOH*(18) 1.084031e+22 0.043 26.609
429. H2O2X(191) + HCO*(16) ⇔ OH*(12) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -116.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -55.58
S298 (cal/mol*K) = -9.81
G298 (kcal/mol) = -52.65
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: HCO*(16), HCOOH*(19); H2O2X(191), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -116.3 to 0.0 kJ/mol. H2O2X(191)+HCO*(16)=OH*(12)+HCOOH*(19) 2.000000e+17 0.000 0.000
431. OH*(12) + HCOOH*(19) ⇔ H*(10) + SX(198) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -34.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.48
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -15.48
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: HCOOH*(19), SX(198); OH*(12), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -34.5 to 0.0 kJ/mol. OH*(12)+HCOOH*(19)=H*(10)+SX(198) 1.000000e+17 0.000 0.000
432. H*(10) + SX(195) ⇔ OH*(12) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -126.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -60.67
S298 (cal/mol*K) = 0.04
G298 (kcal/mol) = -60.69
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(195), HCOOH*(19); H*(10), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -126.9 to 0.0 kJ/mol. H*(10)+SX(195)=OH*(12)+HCOOH*(19) 1.000000e+17 0.000 0.000
433. OH*(12) + HCOOH*(19) ⇔ X(1) + SX(153) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;HO*] Euclidian distance = 2.8284271247461903 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 8.38
S298 (cal/mol*K) = 8.91
G298 (kcal/mol) = 5.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(153); HCOOH*(19), SX(153); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;HO*] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Addition_Single_vdW OH*(12)+HCOOH*(19)=X(1)+SX(153) 3.125000e+24 -0.475 28.011
434. OH*(12) + HCOOH*(19) ⇔ X(1) + SX(154) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.1+1.4+7.2+10.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(338.35,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 80.87
S298 (cal/mol*K) = 8.48
G298 (kcal/mol) = 78.34
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(154); HCOOH*(19), SX(154); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW OH*(12)+HCOOH*(19)=X(1)+SX(154) 3.125000e+24 -0.475 80.868
435. OH*(12) + HCOOH*(19) ⇔ O*(11) + CH3O2X(52) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+11.7+13.2+14.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(87.5566,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 20.93
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = 20.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); OH*(12), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+HCOOH*(19)=O*(11)+CH3O2X(52) 1.845000e+20 0.000 20.927
437. OH*(12) + CH2O*(20) ⇔ X(1) + CH3O2X(51) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+5.4+9.9+12.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(262.101,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 261.8 to 262.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 62.58
S298 (cal/mol*K) = -12.01
G298 (kcal/mol) = 66.15
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CH3O2X(51); CH2O*(20), CH3O2X(51); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 261.8 to 262.1 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O*(20)=X(1)+CH3O2X(51) 3.125000e+24 -0.475 62.644
441. X(1) + X(1) + CH4O2(199) ⇔ OH*(12) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -53.75
S298 (cal/mol*K) = -37.98
G298 (kcal/mol) = -42.43
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(199), CH3O*(21); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O2(199)=OH*(12)+CH3O*(21) 1.500e-02 0.000 1.195 STICK
442. X(1) + SX(200) ⇔ OH*(12) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -51.35
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = -42.10
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(200), CH3O*(21); SX(200), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(200)=OH*(12)+CH3O*(21) 5.420154e+21 0.043 16.108
444. O*(11) + SX(184) ⇔ OH*(12) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.41
S298 (cal/mol*K) = -20.39
G298 (kcal/mol) = 10.49
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3O2*(22); O*(11), OH*(12); ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(184)=OH*(12)+CH3O2*(22) 8.140000e+24 -0.274 52.199 DUPLICATE
445. O*(11) + SX(184) ⇔ OH*(12) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.41
S298 (cal/mol*K) = -20.39
G298 (kcal/mol) = 10.49
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3O2*(22); O*(11), OH*(12); ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(184)=OH*(12)+CH3O2*(22) 8.140000e+24 -0.274 52.199 DUPLICATE
446. X(1) + X(1) + CH4O3(201) ⇔ OH*(12) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -57.93
S298 (cal/mol*K) = -33.41
G298 (kcal/mol) = -47.97
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O3(201), CH3O2*(22); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O3(201)=OH*(12)+CH3O2*(22) 1.500e-02 0.000 1.195 STICK
447. X(1) + SX(202) ⇔ OH*(12) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -55.53
S298 (cal/mol*K) = -26.49
G298 (kcal/mol) = -47.63
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(202), CH3O2*(22); SX(202), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(202)=OH*(12)+CH3O2*(22) 5.420154e+21 0.043 16.108
448. H2O2X(191) + CH2O*(20) ⇔ OH*(12) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;HO-OH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -46.93
S298 (cal/mol*K) = -21.59
G298 (kcal/mol) = -40.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O*(20), CH3O2*(22); H2O2X(191), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;HO-OH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O2X(191)+CH2O*(20)=OH*(12)+CH3O2*(22) 2.000000e+17 0.000 0.000
451. H2O2X(191) + CH3X(35) ⇔ OH*(12) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -113.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.18
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = -52.72
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3X(35), CH3OH*(23); H2O2X(191), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [HO-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -113.4 to 0.0 kJ/mol. H2O2X(191)+CH3X(35)=OH*(12)+CH3OH*(23) 2.000000e+17 0.000 0.000
453. OH*(12) + CH3OH*(23) ⇔ H*(10) + SX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+13.0+13.1+13.2
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(9.80325,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from 6.9 to 9.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.28
S298 (cal/mol*K) = 20.37
G298 (kcal/mol) = -2.79
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3OH*(23), SX(184); OH*(12), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 6.9 to 9.8 kJ/mol to match endothermicity of reaction. OH*(12)+CH3OH*(23)=H*(10)+SX(184) 3.000000e+17 0.000 2.343
454. H*(10) + SX(200) ⇔ OH*(12) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -136.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -65.13
S298 (cal/mol*K) = -20.02
G298 (kcal/mol) = -59.17
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(200), CH3OH*(23); H*(10), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -136.3 to 0.0 kJ/mol. H*(10)+SX(200)=OH*(12)+CH3OH*(23) 1.000000e+17 0.000 0.000
455. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(104) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+10.6+11.6+12.1
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(58.132,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 58.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.29
S298 (cal/mol*K) = -17.97
G298 (kcal/mol) = 19.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), CHO3X(104); H2O*(13), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 58.1 kJ/mol to match endothermicity of reaction. H2O*(13)+CO2*(15)=H*(10)+CHO3X(104) 4.000000e+17 0.000 13.894
456. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(105) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.5-7.4-0.4+3.1
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(402.915,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 402.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.24
S298 (cal/mol*K) = -15.97
G298 (kcal/mol) = 102.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), CHO3X(105); H2O*(13), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 402.9 kJ/mol to match endothermicity of reaction. H2O*(13)+CO2*(15)=H*(10)+CHO3X(105) 4.000000e+17 0.000 96.299
457. H*(10) + SX(195) ⇔ H2O*(13) + HCOO*(17) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -152.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -72.88
S298 (cal/mol*K) = 1.83
G298 (kcal/mol) = -73.43
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(195), HCOO*(17); H*(10), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -152.5 to 0.0 kJ/mol. H*(10)+SX(195)=H2O*(13)+HCOO*(17) 1.000000e+17 0.000 0.000
458. H2O*(13) + COOH*(18) ⇔ H*(10) + SX(198) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -16.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.74
S298 (cal/mol*K) = -14.84
G298 (kcal/mol) = -3.31
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: COOH*(18), SX(198); H2O*(13), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -16.2 to 0.0 kJ/mol. H2O*(13)+COOH*(18)=H*(10)+SX(198) 2.000000e+17 0.000 0.000
459. H2O*(13) + HCOOH*(19) ⇔ OH*(12) + CH3O2X(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+4.1+7.2+8.7
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(176.41,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 176.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.97
S298 (cal/mol*K) = -6.02
G298 (kcal/mol) = 44.77
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); H2O*(13), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 176.4 kJ/mol to match endothermicity of reaction. H2O*(13)+HCOOH*(19)=OH*(12)+CH3O2X(52) 2.000000e+17 0.000 42.163
460. H2O*(13) + HCOOH*(19) ⇔ H*(10) + SX(153) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.4+9.4+10.4
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(112.767,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 112.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.01
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 28.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(153); H2O*(13), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 112.8 kJ/mol to match endothermicity of reaction. H2O*(13)+HCOOH*(19)=H*(10)+SX(153) 2.000000e+17 0.000 26.952
461. H2O*(13) + HCOOH*(19) ⇔ H*(10) + SX(154) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.0-8.4-1.1+2.5
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(414.613,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 414.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 99.49
S298 (cal/mol*K) = -4.33
G298 (kcal/mol) = 100.78
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(154); H2O*(13), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 414.6 kJ/mol to match endothermicity of reaction. H2O*(13)+HCOOH*(19)=H*(10)+SX(154) 2.000000e+17 0.000 99.095
463. H2O*(13) + CH2O*(20) ⇔ H*(10) + CH3O2X(51) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.1-4.4+1.5+4.4
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(339.277,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 339.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 81.20
S298 (cal/mol*K) = -24.81
G298 (kcal/mol) = 88.60
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O*(20), CH3O2X(51); H2O*(13), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 339.3 kJ/mol to match endothermicity of reaction. H2O*(13)+CH2O*(20)=H*(10)+CH3O2X(51) 2.000000e+17 0.000 81.089
464. H*(10) + SX(200) ⇔ H2O*(13) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -146.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -69.98
S298 (cal/mol*K) = -18.26
G298 (kcal/mol) = -64.54
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(200), CH3O*(21); H*(10), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -146.4 to 0.0 kJ/mol. H*(10)+SX(200)=H2O*(13)+CH3O*(21) 1.000000e+17 0.000 0.000
465. OH*(12) + SX(184) ⇔ H2O*(13) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.63
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = -14.06
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(184), CH3O2*(22); OH*(12), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.9 to 0.0 kJ/mol. OH*(12)+SX(184)=H2O*(13)+CH3O2*(22) 2.000000e+17 0.000 0.000
466. H*(10) + SX(202) ⇔ H2O*(13) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -155.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -74.16
S298 (cal/mol*K) = -13.69
G298 (kcal/mol) = -70.08
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(202), CH3O2*(22); H*(10), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -155.1 to 0.0 kJ/mol. H*(10)+SX(202)=H2O*(13)+CH3O2*(22) 1.000000e+17 0.000 0.000
467. X(1) + X(1) + C2O2(203) ⇔ CO*(14) + CO*(14) Surface_Adsorption_Dissociative_Double
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.01, n=0, Ea=(41.84,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative_Double""")
H298 (kcal/mol) = -105.22
S298 (cal/mol*K) = -72.20
G298 (kcal/mol) = -83.71
! Template reaction: Surface_Adsorption_Dissociative_Double ! Flux pairs: C2O2(203), CO*(14); X(1), CO*(14); X(1), CO*(14); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [CC;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative_Double X(1)+X(1)+C2O2(203)=CO*(14)+CO*(14) 1.000e-02 0.000 10.000 STICK
468. SX(204) ⇔ CO*(14) + CO*(14) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -88.84
S298 (cal/mol*K) = -1.29
G298 (kcal/mol) = -88.46
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(204), CO*(14); SX(204), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(204)=CO*(14)+CO*(14) 8.960000e+10 0.422 0.000
469. X(1) + C2O2X(205) ⇔ CO*(14) + CO*(14) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [AdsorbateVdW;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Double_vdW Ea raised from -179.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -97.29
S298 (cal/mol*K) = -51.72
G298 (kcal/mol) = -81.87
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: C2O2X(205), CO*(14); C2O2X(205), CO*(14); ! Exact match found for rate rule [AdsorbateVdW;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Double_vdW ! Ea raised from -179.1 to 0.0 kJ/mol. X(1)+C2O2X(205)=CO*(14)+CO*(14) 2.000000e+17 0.000 0.000
471. CO*(14) + HCO*(16) ⇔ X(1) + SX(207) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.8-13.6-3.3+1.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(596.011,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 142.45
S298 (cal/mol*K) = -40.94
G298 (kcal/mol) = 154.65
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(207); CO*(14), SX(207); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+HCO*(16)=X(1)+SX(207) 3.048000e+21 0.000 142.450
474. X(1) + SX(107) ⇔ CO*(14) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -38.17
S298 (cal/mol*K) = -21.28
G298 (kcal/mol) = -31.83
! Template reaction: Surface_Dissociation ! Flux pairs: SX(107), HCOO*(17); SX(107), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(107)=CO*(14)+HCOO*(17) 1.460000e+24 -0.213 12.978
475. CO*(14) + HCOO*(17) ⇔ X(1) + SX(208) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.4+0.6+6.2+9.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(324.081,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 77.46
S298 (cal/mol*K) = 17.60
G298 (kcal/mol) = 72.21
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(208); CO*(14), SX(208); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+HCOO*(17)=X(1)+SX(208) 3.048000e+21 0.000 77.457
477. X(1) + SX(209) ⇔ CO*(14) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.52
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = -7.37
! Template reaction: Surface_Dissociation ! Flux pairs: SX(209), COOH*(18); SX(209), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(209)=CO*(14)+COOH*(18) 7.359755e+22 -0.106 6.489
478. CO*(14) + COOH*(18) ⇔ X(1) + SX(210) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.9-15.7-4.6+0.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(635.287,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 151.84
S298 (cal/mol*K) = -18.26
G298 (kcal/mol) = 157.28
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(210); CO*(14), SX(210); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+COOH*(18)=X(1)+SX(210) 3.048000e+21 0.000 151.837
483. CO*(14) + HCOOH*(19) ⇔ H*(10) + SX(209) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.40
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 17.64
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(209); CO*(14), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+HCOOH*(19)=H*(10)+SX(209) 2.391307e+24 -0.188 37.177
484. CO*(14) + HCOOH*(19) ⇔ H*(10) + SX(107) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+10.0+13.3+14.9
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(187.515,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW Ea raised from 186.5 to 187.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.59
S298 (cal/mol*K) = 10.26
G298 (kcal/mol) = 41.53
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(107); CO*(14), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 186.5 to 187.5 kJ/mol to match endothermicity of reaction. CO*(14)+HCOOH*(19)=H*(10)+SX(107) 2.391307e+24 -0.188 44.817
487. CO*(14) + CH3O*(21) ⇔ O*(11) + SX(211) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -10.82
S298 (cal/mol*K) = 4.74
G298 (kcal/mol) = -12.23
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O*(21), O*(11); CO*(14), SX(211); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+CH3O*(21)=O*(11)+SX(211) 1.390000e+21 0.101 4.541
489. X(1) + SX(60) ⇔ CO*(14) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -14.32
S298 (cal/mol*K) = -12.34
G298 (kcal/mol) = -10.64
! Template reaction: Surface_Dissociation ! Flux pairs: SX(60), CH3O*(21); SX(60), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(60)=CO*(14)+CH3O*(21) 1.460000e+24 -0.213 12.978
490. CO*(14) + CH3O*(21) ⇔ X(1) + SX(212) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.5+3.0+7.8+10.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(277.783,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 66.39
S298 (cal/mol*K) = 14.29
G298 (kcal/mol) = 62.13
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(212); CO*(14), SX(212); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+CH3O*(21)=X(1)+SX(212) 3.048000e+21 0.000 66.392
494. X(1) + SX(214) ⇔ CO*(14) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -17.20
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = -16.83
! Template reaction: Surface_Dissociation ! Flux pairs: SX(214), CH3O2*(22); SX(214), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(214)=CO*(14)+CH3O2*(22) 1.460000e+24 -0.213 12.978
495. CO*(14) + CH3O2*(22) ⇔ X(1) + SX(215) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.3+2.1+7.2+9.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(294.324,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 292.1 to 294.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 69.82
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 68.05
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(215); CO*(14), SX(215); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 292.1 to 294.3 kJ/mol to match endothermicity of reaction. CO*(14)+CH3O2*(22)=X(1)+SX(215) 3.048000e+21 0.000 70.345
496. CO*(14) + CH3OH*(23) ⇔ OH*(12) + SX(211) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.38
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = 6.94
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(211); CO*(14), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=OH*(12)+SX(211) 4.070000e+24 -0.274 52.199
501. CO*(14) + CH3OH*(23) ⇔ H*(10) + SX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 28.10
S298 (cal/mol*K) = 1.29
G298 (kcal/mol) = 27.71
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(60); CO*(14), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(23)=H*(10)+SX(60) 2.391307e+24 -0.188 37.177
502. CO2*(15) + HCO*(16) ⇔ X(1) + SX(106) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+11.8+14.2+15.4
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(145.658,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 34.81
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = 35.76
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(106); CO2*(15), SX(106); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCO*(16)=X(1)+SX(106) 6.250000e+24 -0.475 34.813
503. CO2*(15) + HCO*(16) ⇔ X(1) + SX(107) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+11.7+14.2+15.4
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(147.519,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 35.26
S298 (cal/mol*K) = 0.18
G298 (kcal/mol) = 35.21
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(107); CO2*(15), SX(107); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCO*(16)=X(1)+SX(107) 6.250000e+24 -0.475 35.258
504. CO2*(15) + HCOO*(17) ⇔ X(1) + SX(108) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 25.68
S298 (cal/mol*K) = 8.28
G298 (kcal/mol) = 23.21
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(108); CO2*(15), SX(108); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+SX(108) 6.250000e+24 -0.475 28.011
505. CO2*(15) + HCOO*(17) ⇔ X(1) + SX(109) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+6.6+10.8+12.9
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(243.703,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 58.25
S298 (cal/mol*K) = 1.54
G298 (kcal/mol) = 57.79
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(109); CO2*(15), SX(109); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+SX(109) 6.250000e+24 -0.475 58.247
506. CO2*(15) + HCOO*(17) ⇔ O*(11) + SX(106) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+6.9+10.1+11.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(185.934,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 44.44
S298 (cal/mol*K) = 2.61
G298 (kcal/mol) = 43.66
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOO*(17), SX(106); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HCOO*(17)=O*(11)+SX(106) 3.690000e+20 0.000 44.439
507. CO2*(15) + HCOO*(17) ⇔ O*(11) + SX(107) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+6.8+10.0+11.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(187.795,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 44.88
S298 (cal/mol*K) = 5.96
G298 (kcal/mol) = 43.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOO*(17), SX(107); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HCOO*(17)=O*(11)+SX(107) 3.690000e+20 0.000 44.884
508. CO2*(15) + COOH*(18) ⇔ X(1) + SX(110) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 22.36
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = 23.74
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(110); CO2*(15), SX(110); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+SX(110) 6.250000e+24 -0.475 28.011
509. CO2*(15) + COOH*(18) ⇔ X(1) + SX(111) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 28.01
S298 (cal/mol*K) = -1.37
G298 (kcal/mol) = 28.42
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(111); CO2*(15), SX(111); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+SX(111) 6.250000e+24 -0.475 28.011
510. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(104) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.4+15.1+15.5
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(42.2509,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.98
S298 (cal/mol*K) = -11.23
G298 (kcal/mol) = 4.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: COOH*(18), CHO3X(104); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(104) 3.690000e+20 0.000 10.098
511. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(105) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.1-1.8+4.3+7.4
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(351.189,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 83.94
S298 (cal/mol*K) = -9.23
G298 (kcal/mol) = 86.69
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: COOH*(18), CHO3X(105); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(105) 3.690000e+20 0.000 83.936
512. CO2*(15) + HCOOH*(19) ⇔ OH*(12) + SX(106) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0+1.6+5.5+7.5
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(223.303,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-C=R] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 223.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.27
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = 55.47
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(106); CO2*(15), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-C=R] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 223.3 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=OH*(12)+SX(106) 2.000000e+17 0.000 53.371
514. CO2*(15) + HCOOH*(19) ⇔ HCO*(16) + CHO3X(104) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+10.1+11.2+11.7
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(61.7134,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 61.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.13
S298 (cal/mol*K) = -5.98
G298 (kcal/mol) = 16.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CHO3X(104); CO2*(15), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 61.7 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=HCO*(16)+CHO3X(104) 2.000000e+17 0.000 14.750
516. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(110) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+6.4+8.7+9.8
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(132.73,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 132.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.24
S298 (cal/mol*K) = -5.96
G298 (kcal/mol) = 34.02
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(110); CO2*(15), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 132.7 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=H*(10)+SX(110) 2.000000e+17 0.000 31.723
517. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(108) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+6.3+8.6+9.8
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(133.695,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 133.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.10
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = 32.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(108); CO2*(15), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 133.7 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=H*(10)+SX(108) 2.000000e+17 0.000 31.954
518. CO2*(15) + HCOOH*(19) ⇔ OH*(12) + SX(107) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.4+1.5+5.4+7.4
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(226.537,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-C=R] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 226.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.72
S298 (cal/mol*K) = -0.65
G298 (kcal/mol) = 54.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(107); CO2*(15), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-C=R] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 226.5 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=OH*(12)+SX(107) 2.000000e+17 0.000 54.144
520. CO2*(15) + HCOOH*(19) ⇔ HCO*(16) + CHO3X(105) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.2-7.9-0.9+2.7
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(406.496,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 406.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 98.08
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = 99.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CHO3X(105); CO2*(15), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 406.5 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=HCO*(16)+CHO3X(105) 2.000000e+17 0.000 97.155
522. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(111) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+5.1+7.8+9.2
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(157.648,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 157.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.89
S298 (cal/mol*K) = -2.67
G298 (kcal/mol) = 38.69
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(111); CO2*(15), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 157.6 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=H*(10)+SX(111) 2.000000e+17 0.000 37.679
523. CO2*(15) + HCOOH*(19) ⇔ H*(10) + SX(109) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.2-0.9+3.8+6.2
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(272.498,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 272.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.66
S298 (cal/mol*K) = -9.49
G298 (kcal/mol) = 67.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(109); CO2*(15), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 272.5 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOOH*(19)=H*(10)+SX(109) 2.000000e+17 0.000 65.129
525. CO2*(15) + CH2O*(20) ⇔ H*(10) + SX(106) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+7.4+9.5+10.5
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(119.111,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 119.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.36
S298 (cal/mol*K) = -18.11
G298 (kcal/mol) = 34.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(106); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 119.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2O*(20)=H*(10)+SX(106) 4.000000e+17 0.000 28.468
527. CO2*(15) + CH2O*(20) ⇔ H*(10) + SX(107) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+7.2+9.3+10.4
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(122.345,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 122.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.80
S298 (cal/mol*K) = -14.76
G298 (kcal/mol) = 34.20
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(107); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 122.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2O*(20)=H*(10)+SX(107) 4.000000e+17 0.000 29.241
528. CO2*(15) + CH3O*(21) ⇔ X(1) + SX(112) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 1.28
S298 (cal/mol*K) = -3.43
G298 (kcal/mol) = 2.30
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(112); CO2*(15), SX(112); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O*(21)=X(1)+SX(112) 6.250000e+24 -0.475 28.011
529. CO2*(15) + CH3O*(21) ⇔ X(1) + SX(113) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.6+5.8+10.3+12.5
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(259.412,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 62.00
S298 (cal/mol*K) = -2.35
G298 (kcal/mol) = 62.70
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(113); CO2*(15), SX(113); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O*(21)=X(1)+SX(113) 6.250000e+24 -0.475 62.001
530. CO2*(15) + CH3O*(21) ⇔ O*(11) + SX(216) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.9+14.7+15.3+15.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(35.3307,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -2.96
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -0.90
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), SX(216); CH3O*(21), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O*(21)=O*(11)+SX(216) 3.690000e+20 0.000 8.444
531. CO2*(15) + CH3O*(21) ⇔ O*(11) + SX(60) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+12.0+13.5+14.3
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(88.0104,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 21.04
S298 (cal/mol*K) = -2.99
G298 (kcal/mol) = 21.92
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), SX(60); CH3O*(21), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O*(21)=O*(11)+SX(60) 3.690000e+20 0.000 21.035
532. CO2*(15) + CH3O2*(22) ⇔ X(1) + SX(114) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 4.71
S298 (cal/mol*K) = -11.77
G298 (kcal/mol) = 8.22
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(114); CO2*(15), SX(114); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O2*(22)=X(1)+SX(114) 6.250000e+24 -0.475 28.011
533. CO2*(15) + CH3O2*(22) ⇔ X(1) + SX(115) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3+5.0+9.7+12.0
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(275.497,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 273.8 to 275.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.43
S298 (cal/mol*K) = -10.69
G298 (kcal/mol) = 68.62
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(115); CO2*(15), SX(115); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 273.8 to 275.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(22)=X(1)+SX(115) 6.250000e+24 -0.475 65.845
534. CO2*(15) + CH3O2*(22) ⇔ O*(11) + SX(217) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.9+13.7+14.7+15.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(54.0885,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.72
S298 (cal/mol*K) = -11.64
G298 (kcal/mol) = 11.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3O2*(22), SX(217); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O2*(22)=O*(11)+SX(217) 3.690000e+20 0.000 12.927
535. CO2*(15) + CH3O2*(22) ⇔ O*(11) + SX(214) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+11.3+13.0+13.9
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(101.078,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 100.1 to 101.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.91
S298 (cal/mol*K) = -14.08
G298 (kcal/mol) = 28.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3O2*(22), SX(214); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 100.1 to 101.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(22)=O*(11)+SX(214) 3.690000e+20 0.000 24.158
536. CO2*(15) + CH3OH*(23) ⇔ OH*(12) + SX(216) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+10.4+11.4+11.9
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(54.9433,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-C-3R] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 54.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.24
S298 (cal/mol*K) = -13.54
G298 (kcal/mol) = 18.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(216); CH3OH*(23), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-C-3R] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 54.9 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=OH*(12)+SX(216) 2.000000e+17 0.000 13.132
538. CO2*(15) + CH3OH*(23) ⇔ CHO3X(104) + CH3X(35) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+10.5+11.4+11.9
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(53.3368,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 53.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.73
S298 (cal/mol*K) = -10.87
G298 (kcal/mol) = 16.97
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), CHO3X(104); CH3OH*(23), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 53.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=CHO3X(104)+CH3X(35) 2.000000e+17 0.000 12.748
540. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(217) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+10.6+11.6+12.2
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(61.1526,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 61.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.41
S298 (cal/mol*K) = -11.65
G298 (kcal/mol) = 18.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(217); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 61.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=H*(10)+SX(217) 6.000000e+17 0.000 14.616
541. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(112) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+10.1+11.2+11.7
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(60.5887,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 60.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.06
S298 (cal/mol*K) = -14.48
G298 (kcal/mol) = 19.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(112); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 60.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=H*(10)+SX(112) 2.000000e+17 0.000 14.481
542. CO2*(15) + CH3OH*(23) ⇔ OH*(12) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+5.2+7.9+9.2
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(155.869,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-C-3R] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 155.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.23
S298 (cal/mol*K) = -9.61
G298 (kcal/mol) = 41.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(60); CH3OH*(23), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-C-3R] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 155.9 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=OH*(12)+SX(60) 2.000000e+17 0.000 37.254
544. CO2*(15) + CH3OH*(23) ⇔ CHO3X(105) + CH3X(35) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-7.5-0.6+2.9
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(398.119,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 398.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.69
S298 (cal/mol*K) = -8.88
G298 (kcal/mol) = 99.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), CHO3X(105); CH3OH*(23), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 398.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=CHO3X(105)+CH3X(35) 2.000000e+17 0.000 95.153
546. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(214) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+7.0+9.3+10.4
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(129.969,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 130.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.61
S298 (cal/mol*K) = -14.09
G298 (kcal/mol) = 35.81
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(214); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 130.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=H*(10)+SX(214) 6.000000e+17 0.000 31.063
547. CO2*(15) + CH3OH*(23) ⇔ H*(10) + SX(113) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.6-3.1+2.3+5.1
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(314.588,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 314.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.78
S298 (cal/mol*K) = -13.40
G298 (kcal/mol) = 79.77
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(113); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 314.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(23)=H*(10)+SX(113) 2.000000e+17 0.000 75.188
548. X(1) + X(1) + C2H2O2(70) ⇔ HCO*(16) + HCO*(16) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -32.52
S298 (cal/mol*K) = -30.96
G298 (kcal/mol) = -23.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O2(70), HCO*(16); X(1), HCO*(16); X(1), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O2(70)=HCO*(16)+HCO*(16) 1.500e-02 0.000 1.195 STICK
549. HCO*(16) + HCO*(16) ⇔ X(1) + SX(218) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.7+5.4+9.4+11.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(231.161,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 55.25
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 56.41
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(218); HCO*(16), SX(218); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+HCO*(16)=X(1)+SX(218) 3.048000e+21 0.000 55.249
550. X(1) + SX(219) ⇔ HCO*(16) + HCO*(16) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -19.62
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = -16.63
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(219), HCO*(16); SX(219), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(219)=HCO*(16)+HCO*(16) 5.420154e+21 0.043 16.108
551. O*(11) + SX(219) ⇔ HCO*(16) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.25
S298 (cal/mol*K) = -15.83
G298 (kcal/mol) = -24.53
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(219), HCOO*(17); O*(11), HCO*(16); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(219)=HCO*(16)+HCOO*(17) 2.810000e+24 -0.101 22.156
552. X(1) + X(1) + C2H2O3(71) ⇔ HCO*(16) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -23.45
S298 (cal/mol*K) = -46.08
G298 (kcal/mol) = -9.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(71), HCOO*(17); X(1), HCO*(16); X(1), HCO*(16); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O3(71)=HCO*(16)+HCOO*(17) 1.500e-02 0.000 1.195 STICK
553. HCO*(16) + HCOO*(17) ⇔ X(1) + SX(220) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.8-2.2+4.4+7.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(375.969,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 89.86
S298 (cal/mol*K) = 2.10
G298 (kcal/mol) = 89.23
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(220); HCO*(16), SX(220); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+HCOO*(17)=X(1)+SX(220) 3.048000e+21 0.000 89.859
554. X(1) + SX(221) ⇔ HCO*(16) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.6+15.8+16.4
SurfaceArrhenius(A=(1.08403e+18,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -10.90
S298 (cal/mol*K) = -12.94
G298 (kcal/mol) = -7.04
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(221), HCOO*(17); SX(221), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(221)=HCO*(16)+HCOO*(17) 1.084031e+22 0.043 16.108
557. X(1) + X(1) + C2H2O3(72) ⇔ HCO*(16) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -20.89
S298 (cal/mol*K) = -32.08
G298 (kcal/mol) = -11.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(72), COOH*(18); X(1), HCO*(16); X(1), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O3(72)=HCO*(16)+COOH*(18) 1.500e-02 0.000 1.195 STICK
558. HCO*(16) + COOH*(18) ⇔ X(1) + SX(222) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+6.9+10.4+12.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(202.071,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 48.30
S298 (cal/mol*K) = -5.67
G298 (kcal/mol) = 49.99
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(222); HCO*(16), SX(222); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+COOH*(18)=X(1)+SX(222) 3.048000e+21 0.000 48.296
559. HCO*(16) + COOH*(18) ⇔ X(1) + SX(223) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+7.9+11.1+12.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(183.195,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 42.22
S298 (cal/mol*K) = -10.49
G298 (kcal/mol) = 45.35
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(223); COOH*(18), SX(223); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+COOH*(18)=X(1)+SX(223) 3.048000e+21 0.000 43.785
560. X(1) + SX(224) ⇔ HCO*(16) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -7.99
S298 (cal/mol*K) = -11.17
G298 (kcal/mol) = -4.66
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(224), COOH*(18); SX(224), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(224)=HCO*(16)+COOH*(18) 5.420154e+21 0.043 16.108
561. OH*(12) + SX(219) ⇔ HCO*(16) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -81.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -39.09
S298 (cal/mol*K) = -9.22
G298 (kcal/mol) = -36.34
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(219), HCOOH*(19); OH*(12), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -81.8 to 0.0 kJ/mol. OH*(12)+SX(219)=HCO*(16)+HCOOH*(19) 2.000000e+17 0.000 0.000
564. H*(10) + SX(224) ⇔ HCO*(16) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -37.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.87
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -14.94
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(224), HCOOH*(19); H*(10), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.4 to 0.0 kJ/mol. H*(10)+SX(224)=HCO*(16)+HCOOH*(19) 1.000000e+17 0.000 0.000
565. H*(10) + SX(221) ⇔ HCO*(16) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.32
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = -16.74
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(221), HCOOH*(19); H*(10), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.2 to 0.0 kJ/mol. H*(10)+SX(221)=HCO*(16)+HCOOH*(19) 2.000000e+17 0.000 0.000
566. HCO*(16) + HCOOH*(19) ⇔ X(1) + SX(155) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 27.47
S298 (cal/mol*K) = 7.51
G298 (kcal/mol) = 25.23
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(155); HCOOH*(19), SX(155); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCO*(16)+HCOOH*(19)=X(1)+SX(155) 3.125000e+24 -0.475 28.011
567. HCO*(16) + HCOOH*(19) ⇔ X(1) + SX(156) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 25.42
S298 (cal/mol*K) = 2.48
G298 (kcal/mol) = 24.68
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(156); HCOOH*(19), SX(156); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCO*(16)+HCOOH*(19)=X(1)+SX(156) 3.125000e+24 -0.475 28.011
568. HCO*(16) + HCOOH*(19) ⇔ CO*(14) + CH3O2X(52) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+11.9+13.3+14.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(84.0453,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 20.09
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = 20.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); HCO*(16), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+HCOOH*(19)=CO*(14)+CH3O2X(52) 1.845000e+20 0.000 20.087
569. H*(10) + SX(219) ⇔ HCO*(16) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -29.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.17
S298 (cal/mol*K) = 4.89
G298 (kcal/mol) = -15.63
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(219), CH2O*(20); H*(10), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -29.6 to 0.0 kJ/mol. H*(10)+SX(219)=HCO*(16)+CH2O*(20) 2.000000e+17 0.000 0.000
570. HCO*(16) + CH2O*(20) ⇔ X(1) + SX(131) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 14.30
S298 (cal/mol*K) = -20.09
G298 (kcal/mol) = 20.29
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(131); CH2O*(20), SX(131); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(20)=X(1)+SX(131) 3.125000e+24 -0.475 28.011
571. HCO*(16) + CH2O*(20) ⇔ X(1) + SX(59) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -9.20
S298 (cal/mol*K) = -20.55
G298 (kcal/mol) = -3.07
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(59); CH2O*(20), SX(59); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(20)=X(1)+SX(59) 3.125000e+24 -0.475 28.011
574. HCO*(16) + CH3O*(21) ⇔ X(1) + SX(226) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.4-3.4+3.5+7.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(400.726,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 95.78
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = 96.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(226); HCO*(16), SX(226); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+CH3O*(21)=X(1)+SX(226) 3.048000e+21 0.000 95.776
577. O*(11) + SX(227) ⇔ HCO*(16) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.30
S298 (cal/mol*K) = 4.14
G298 (kcal/mol) = -4.53
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(227), CH3O2*(22); O*(11), HCO*(16); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(227)=HCO*(16)+CH3O2*(22) 1.405000e+24 -0.101 22.156
578. CO*(14) + SX(184) ⇔ HCO*(16) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.25
S298 (cal/mol*K) = -18.25
G298 (kcal/mol) = 10.69
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3O2*(22); CO*(14), HCO*(16); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(184)=HCO*(16)+CH3O2*(22) 8.140000e+24 -0.274 52.199
579. X(1) + X(1) + C2H4O3(95) ⇔ HCO*(16) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -2.48
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = 5.69
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(95), CH3O2*(22); X(1), HCO*(16); X(1), HCO*(16); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O3(95)=HCO*(16)+CH3O2*(22) 7.500e-03 0.000 1.195 STICK
580. HCO*(16) + CH3O2*(22) ⇔ X(1) + SX(228) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.1-3.8+3.3+6.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(407.611,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 406.0 to 407.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.05
S298 (cal/mol*K) = -10.12
G298 (kcal/mol) = 100.06
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(228); HCO*(16), SX(228); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 406.0 to 407.6 kJ/mol to match endothermicity of reaction. HCO*(16)+CH3O2*(22)=X(1)+SX(228) 3.048000e+21 0.000 97.421
581. X(1) + SX(229) ⇔ HCO*(16) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -0.08
S298 (cal/mol*K) = -20.50
G298 (kcal/mol) = 6.03
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(229), CH3O2*(22); SX(229), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(229)=HCO*(16)+CH3O2*(22) 5.420154e+21 0.043 16.108
588. H*(10) + SX(227) ⇔ HCO*(16) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -23.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.00
S298 (cal/mol*K) = 4.15
G298 (kcal/mol) = -12.23
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), CH3OH*(23); H*(10), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -23.0 to 0.0 kJ/mol. H*(10)+SX(227)=HCO*(16)+CH3OH*(23) 1.000000e+17 0.000 0.000
590. O*(11) + SX(221) ⇔ HCOO*(17) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.53
S298 (cal/mol*K) = -18.72
G298 (kcal/mol) = -14.95
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(221), HCOO*(17); O*(11), HCOO*(17); ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(221)=HCOO*(17)+HCOO*(17) 8.140000e+24 -0.274 52.199
591. X(1) + X(1) + C2H2O4(93) ⇔ HCOO*(17) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -46.44
S298 (cal/mol*K) = -48.82
G298 (kcal/mol) = -31.89
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(93), HCOO*(17); X(1), HCOO*(17); X(1), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O4(93)=HCOO*(17)+HCOO*(17) 1.500e-02 0.000 1.195 STICK
592. X(1) + SX(230) ⇔ HCOO*(17) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -33.89
S298 (cal/mol*K) = -15.68
G298 (kcal/mol) = -29.22
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(230), HCOO*(17); SX(230), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(230)=HCOO*(17)+HCOO*(17) 5.420154e+21 0.043 16.108
593. CO*(14) + SX(195) ⇔ COOH*(18) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -59.58
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -58.11
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(195), HCOO*(17); CO*(14), COOH*(18); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(195)=COOH*(18)+HCOO*(17) 4.070000e+24 -0.274 52.199
594. O*(11) + SX(224) ⇔ COOH*(18) + HCOO*(17) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.62
S298 (cal/mol*K) = -16.95
G298 (kcal/mol) = -12.56
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(224), HCOO*(17); O*(11), COOH*(18); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(224)=COOH*(18)+HCOO*(17) 1.405000e+24 -0.101 22.156
595. X(1) + X(1) + C2H2O4(94) ⇔ COOH*(18) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -16.20
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -2.52
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(94), HCOO*(17); X(1), COOH*(18); X(1), COOH*(18); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O4(94)=COOH*(18)+HCOO*(17) 7.500e-03 0.000 1.195 STICK
596. COOH*(18) + HCOO*(17) ⇔ X(1) + SX(231) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.3-2.9+3.9+7.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(390.646,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 93.37
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = 93.76
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(231); COOH*(18), SX(231); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+HCOO*(17)=X(1)+SX(231) 3.048000e+21 0.000 93.367
597. X(1) + SX(232) ⇔ COOH*(18) + HCOO*(17) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -3.65
S298 (cal/mol*K) = -12.78
G298 (kcal/mol) = 0.16
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(232), COOH*(18); SX(232), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(232)=COOH*(18)+HCOO*(17) 5.420154e+21 0.043 16.108
600. OH*(12) + SX(221) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -63.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -30.36
S298 (cal/mol*K) = -12.12
G298 (kcal/mol) = -26.75
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(221), HCOOH*(19); OH*(12), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -63.5 to 0.0 kJ/mol. OH*(12)+SX(221)=HCOO*(17)+HCOOH*(19) 2.000000e+17 0.000 0.000
601. HCO*(16) + SX(195) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -154.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -73.72
S298 (cal/mol*K) = -10.16
G298 (kcal/mol) = -70.69
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(195), HCOOH*(19); HCO*(16), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -154.2 to 0.0 kJ/mol. HCO*(16)+SX(195)=HCOO*(17)+HCOOH*(19) 1.000000e+17 0.000 0.000
603. H*(10) + SX(232) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -28.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.54
S298 (cal/mol*K) = -11.47
G298 (kcal/mol) = -10.12
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(232), HCOOH*(19); H*(10), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -28.3 to 0.0 kJ/mol. H*(10)+SX(232)=HCOO*(17)+HCOOH*(19) 1.000000e+17 0.000 0.000
604. H*(10) + SX(230) ⇔ HCOO*(17) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -84.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -40.30
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = -38.92
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(230), HCOOH*(19); H*(10), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -84.3 to 0.0 kJ/mol. H*(10)+SX(230)=HCOO*(17)+HCOOH*(19) 2.000000e+17 0.000 0.000
605. HCOO*(17) + HCOOH*(19) ⇔ X(1) + SX(157) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 25.06
S298 (cal/mol*K) = 15.34
G298 (kcal/mol) = 20.49
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(157); HCOOH*(19), SX(157); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOO*(17)+HCOOH*(19)=X(1)+SX(157) 3.125000e+24 -0.475 28.011
606. HCOO*(17) + HCOOH*(19) ⇔ X(1) + SX(158) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.3+2.3+7.8+10.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(320.611,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 320.3 to 320.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 76.56
S298 (cal/mol*K) = 11.66
G298 (kcal/mol) = 73.09
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(158); HCOOH*(19), SX(158); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 320.3 to 320.6 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH*(19)=X(1)+SX(158) 3.125000e+24 -0.475 76.628
607. HCOO*(17) + HCOOH*(19) ⇔ O*(11) + SX(155) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+8.2+10.9+12.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(155.219,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 37.10
S298 (cal/mol*K) = 13.29
G298 (kcal/mol) = 33.14
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(155); HCOO*(17), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+HCOOH*(19)=O*(11)+SX(155) 1.845000e+20 0.000 37.098
608. HCOO*(17) + HCOOH*(19) ⇔ O*(11) + SX(156) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+8.6+11.2+12.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(146.625,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 35.04
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = 32.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(156); HCOO*(17), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+HCOOH*(19)=O*(11)+SX(156) 1.845000e+20 0.000 35.044
609. H*(10) + SX(221) ⇔ HCOO*(17) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.44
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = -6.04
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(221), HCOO*(17); H*(10), CH2O*(20); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.4 to 0.0 kJ/mol. H*(10)+SX(221)=HCOO*(17)+CH2O*(20) 2.000000e+17 0.000 0.000
610. HCOO*(17) + CH2O*(20) ⇔ X(1) + SX(132) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 5.43
S298 (cal/mol*K) = -6.01
G298 (kcal/mol) = 7.22
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(132); CH2O*(20), SX(132); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOO*(17)+CH2O*(20)=X(1)+SX(132) 3.125000e+24 -0.475 28.011
611. HCOO*(17) + CH2O*(20) ⇔ X(1) + SX(133) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.3+6.3+10.5+12.5
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(244.533,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 58.44
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = 59.98
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(133); CH2O*(20), SX(133); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCOO*(17)+CH2O*(20)=X(1)+SX(133) 3.125000e+24 -0.475 58.445
612. HCOO*(17) + CH2O*(20) ⇔ O*(11) + SX(131) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+11.0+12.8+13.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(100.106,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 23.93
S298 (cal/mol*K) = -14.30
G298 (kcal/mol) = 28.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOO*(17), SX(131); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+CH2O*(20)=O*(11)+SX(131) 1.845000e+20 0.000 23.926
613. HCOO*(17) + CH2O*(20) ⇔ O*(11) + SX(59) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(41.2814,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.43
S298 (cal/mol*K) = -14.76
G298 (kcal/mol) = 4.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOO*(17), SX(59); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+CH2O*(20)=O*(11)+SX(59) 1.845000e+20 0.000 9.866
616. X(1) + X(1) + S(125) ⇔ HCOO*(17) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -50.19
S298 (cal/mol*K) = -44.93
G298 (kcal/mol) = -36.80
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(125), HCOO*(17); X(1), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(125)=HCOO*(17)+CH3O*(21) 1.500e-02 0.000 1.195 STICK
617. X(1) + SX(233) ⇔ HCOO*(17) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -47.79
S298 (cal/mol*K) = -38.01
G298 (kcal/mol) = -36.46
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(233), CH3O*(21); SX(233), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(233)=HCOO*(17)+CH3O*(21) 5.420154e+21 0.043 16.108
619. O*(11) + SX(229) ⇔ HCOO*(17) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.71
S298 (cal/mol*K) = -26.28
G298 (kcal/mol) = -1.87
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(229), CH3O2*(22); O*(11), HCOO*(17); ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(229)=HCOO*(17)+CH3O2*(22) 4.070000e+24 -0.274 52.199 DUPLICATE
620. O*(11) + SX(229) ⇔ HCOO*(17) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.71
S298 (cal/mol*K) = -26.28
G298 (kcal/mol) = -1.87
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(229), CH3O2*(22); O*(11), HCOO*(17); ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(229)=HCOO*(17)+CH3O2*(22) 4.070000e+24 -0.274 52.199 DUPLICATE
621. X(1) + X(1) + S(144) ⇔ HCOO*(17) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -53.62
S298 (cal/mol*K) = -36.59
G298 (kcal/mol) = -42.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(144), CH3O2*(22); X(1), HCOO*(17); X(1), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(144)=HCOO*(17)+CH3O2*(22) 1.500e-02 0.000 1.195 STICK
622. X(1) + SX(234) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -51.22
S298 (cal/mol*K) = -29.67
G298 (kcal/mol) = -42.38
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(234), CH3O2*(22); SX(234), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(234)=HCOO*(17)+CH3O2*(22) 5.420154e+21 0.043 16.108
623. CO2*(15) + SX(184) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+13.0+13.2+13.3
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(11.7194,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 11.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.34
S298 (cal/mol*K) = -39.36
G298 (kcal/mol) = 14.07
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(184), CH3O2*(22); CO2*(15), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 11.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(184)=HCOO*(17)+CH3O2*(22) 4.000000e+17 0.000 2.801
624. CH2O*(20) + SX(195) ⇔ HCOO*(17) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -65.07
S298 (cal/mol*K) = -21.94
G298 (kcal/mol) = -58.54
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(195), CH3O2*(22); CH2O*(20), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(195)=HCOO*(17)+CH3O2*(22) 1.000000e+17 0.000 0.000
628. SX(195) + CH3X(35) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -151.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -72.33
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = -70.76
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(195), HCOO*(17); CH3X(35), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -151.3 to 0.0 kJ/mol. SX(195)+CH3X(35)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
630. H*(10) + SX(229) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.40
S298 (cal/mol*K) = -26.27
G298 (kcal/mol) = -9.57
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(229), HCOO*(17); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.4 to 0.0 kJ/mol. H*(10)+SX(229)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
631. H*(10) + SX(233) ⇔ HCOO*(17) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -128.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -61.57
S298 (cal/mol*K) = -26.96
G298 (kcal/mol) = -53.54
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(233), HCOO*(17); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -128.8 to 0.0 kJ/mol. H*(10)+SX(233)=HCOO*(17)+CH3OH*(23) 1.000000e+17 0.000 0.000
632. CO*(14) + SX(198) ⇔ COOH*(18) + COOH*(18) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.4+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(93.497,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 92.7 to 93.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.05
S298 (cal/mol*K) = 8.11
G298 (kcal/mol) = 18.63
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(198), COOH*(18); CO*(14), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 92.7 to 93.5 kJ/mol to match endothermicity of reaction. CO*(14)+SX(198)=COOH*(18)+COOH*(18) 2.810000e+24 -0.101 22.346
633. X(1) + X(1) + S(235) ⇔ COOH*(18) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -8.43
S298 (cal/mol*K) = -29.22
G298 (kcal/mol) = 0.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(235), COOH*(18); X(1), COOH*(18); X(1), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(235)=COOH*(18)+COOH*(18) 1.500e-02 0.000 1.195 STICK
634. COOH*(18) + COOH*(18) ⇔ X(1) + SX(236) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+8.8+11.7+13.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(166.82,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 34.97
S298 (cal/mol*K) = -12.04
G298 (kcal/mol) = 38.56
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(236); COOH*(18), SX(236); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+COOH*(18)=X(1)+SX(236) 3.048000e+21 0.000 39.871
635. X(1) + SX(237) ⇔ COOH*(18) + COOH*(18) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 4.12
S298 (cal/mol*K) = 3.92
G298 (kcal/mol) = 2.95
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(237), COOH*(18); SX(237), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(237)=COOH*(18)+COOH*(18) 5.420154e+21 0.043 16.108
636. OH*(12) + SX(224) ⇔ COOH*(18) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -57.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -27.45
S298 (cal/mol*K) = -10.34
G298 (kcal/mol) = -24.37
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(224), HCOOH*(19); OH*(12), COOH*(18); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -57.4 to 0.0 kJ/mol. OH*(12)+SX(224)=COOH*(18)+HCOOH*(19) 1.000000e+17 0.000 0.000
637. COOH*(18) + HCOOH*(19) ⇔ HCO*(16) + SX(198) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -14.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.90
S298 (cal/mol*K) = -2.86
G298 (kcal/mol) = -6.05
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: HCOOH*(19), SX(198); COOH*(18), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -14.4 to 0.0 kJ/mol. COOH*(18)+HCOOH*(19)=HCO*(16)+SX(198) 1.000000e+17 0.000 0.000
638. H*(10) + SX(237) ⇔ COOH*(18) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -12.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.77
S298 (cal/mol*K) = 5.23
G298 (kcal/mol) = -7.32
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(237), HCOOH*(19); H*(10), COOH*(18); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.1 to 0.0 kJ/mol. H*(10)+SX(237)=COOH*(18)+HCOOH*(19) 2.000000e+17 0.000 0.000
639. H*(10) + SX(232) ⇔ COOH*(18) + HCOOH*(19) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -21.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.07
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = -9.55
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(232), HCOOH*(19); H*(10), COOH*(18); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -21.1 to 0.0 kJ/mol. H*(10)+SX(232)=COOH*(18)+HCOOH*(19) 1.000000e+17 0.000 0.000
640. COOH*(18) + HCOOH*(19) ⇔ X(1) + SX(159) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 13.29
S298 (cal/mol*K) = 5.83
G298 (kcal/mol) = 11.56
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(159); HCOOH*(19), SX(159); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW COOH*(18)+HCOOH*(19)=X(1)+SX(159) 3.125000e+24 -0.475 28.011
641. COOH*(18) + HCOOH*(19) ⇔ X(1) + SX(160) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 18.17
S298 (cal/mol*K) = 0.94
G298 (kcal/mol) = 17.89
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(160); HCOOH*(19), SX(160); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW COOH*(18)+HCOOH*(19)=X(1)+SX(160) 3.125000e+24 -0.475 28.011
642. COOH*(18) + HCOOH*(19) ⇔ CO*(14) + SX(153) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+12.9+14.0+14.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(64.5962,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 13.70
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = 12.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(153); COOH*(18), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+HCOOH*(19)=CO*(14)+SX(153) 1.845000e+20 0.000 15.439
643. COOH*(18) + HCOOH*(19) ⇔ CO*(14) + SX(154) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.4-2.6+3.7+6.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(360.606,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 86.19
S298 (cal/mol*K) = 2.41
G298 (kcal/mol) = 85.47
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(154); COOH*(18), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+HCOOH*(19)=CO*(14)+SX(154) 1.845000e+20 0.000 86.187
644. H*(10) + SX(224) ⇔ COOH*(18) + CH2O*(20) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -5.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.53
S298 (cal/mol*K) = 3.77
G298 (kcal/mol) = -3.66
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(224), COOH*(18); H*(10), CH2O*(20); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -5.3 to 0.0 kJ/mol. H*(10)+SX(224)=COOH*(18)+CH2O*(20) 1.000000e+17 0.000 0.000
645. COOH*(18) + CH2O*(20) ⇔ X(1) + SX(134) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 2.75
S298 (cal/mol*K) = -18.98
G298 (kcal/mol) = 8.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(134); CH2O*(20), SX(134); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(20)=X(1)+SX(134) 3.125000e+24 -0.475 28.011
646. COOH*(18) + CH2O*(20) ⇔ X(1) + SX(135) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -15.89
S298 (cal/mol*K) = -22.81
G298 (kcal/mol) = -9.09
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(135); CH2O*(20), SX(135); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(20)=X(1)+SX(135) 3.125000e+24 -0.475 28.011
647. COOH*(18) + CH2O*(20) ⇔ CO*(14) + CH3O2X(51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.4+6.4+8.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(284.075,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.90
S298 (cal/mol*K) = -18.08
G298 (kcal/mol) = 73.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: COOH*(18), CH3O2X(51); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+CH2O*(20)=CO*(14)+CH3O2X(51) 1.845000e+20 0.000 67.895
648. O*(11) + SX(238) ⇔ COOH*(18) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.15
S298 (cal/mol*K) = -24.36
G298 (kcal/mol) = 22.41
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(238), COOH*(18); O*(11), CH3O*(21); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(238)=COOH*(18)+CH3O*(21) 1.405000e+24 -0.101 22.156
649. CO*(14) + SX(200) ⇔ COOH*(18) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -56.67
S298 (cal/mol*K) = -24.99
G298 (kcal/mol) = -49.22
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(200), COOH*(18); CO*(14), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(200)=COOH*(18)+CH3O*(21) 4.070000e+24 -0.274 52.199
650. X(1) + X(1) + S(239) ⇔ COOH*(18) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(35.5873,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 34.3 to 35.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.20
S298 (cal/mol*K) = -34.21
G298 (kcal/mol) = 18.40
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(239), COOH*(18); X(1), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 34.3 to 35.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(239)=COOH*(18)+CH3O*(21) 7.500e-03 0.000 8.506 STICK
651. COOH*(18) + CH3O*(21) ⇔ X(1) + SX(240) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.0-3.7+3.3+6.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(406.354,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 97.12
S298 (cal/mol*K) = -5.21
G298 (kcal/mol) = 98.67
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(240); COOH*(18), SX(240); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+CH3O*(21)=X(1)+SX(240) 3.048000e+21 0.000 97.121
652. X(1) + SX(241) ⇔ COOH*(18) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+13.5+15.0+15.7
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(82.8163,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW Ea raised from 80.7 to 82.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.29
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = 20.89
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(241), CH3O*(21); SX(241), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW ! Ea raised from 80.7 to 82.8 kJ/mol to match endothermicity of reaction. X(1)+SX(241)=COOH*(18)+CH3O*(21) 5.420154e+21 0.043 19.794
654. O*(11) + SX(242) ⇔ COOH*(18) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 8.55
S298 (cal/mol*K) = 2.30
G298 (kcal/mol) = 7.86
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(242), CH3O2*(22); O*(11), COOH*(18); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(242)=COOH*(18)+CH3O2*(22) 1.405000e+24 -0.101 22.156
655. CO*(14) + SX(202) ⇔ COOH*(18) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.85
S298 (cal/mol*K) = -20.42
G298 (kcal/mol) = -54.76
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(202), CH3O2*(22); CO*(14), COOH*(18); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(202)=COOH*(18)+CH3O2*(22) 4.070000e+24 -0.274 52.199
656. X(1) + X(1) + S(243) ⇔ COOH*(18) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(19.9504,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 4.77
S298 (cal/mol*K) = -25.87
G298 (kcal/mol) = 12.48
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(243), CH3O2*(22); X(1), COOH*(18); X(1), COOH*(18); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(243)=COOH*(18)+CH3O2*(22) 7.500e-03 0.000 4.768 STICK
657. COOH*(18) + CH3O2*(22) ⇔ X(1) + SX(244) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.5-4.5+2.8+6.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(420.775,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 420.7 to 420.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 100.55
S298 (cal/mol*K) = -13.54
G298 (kcal/mol) = 104.59
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(244); COOH*(18), SX(244); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 420.7 to 420.8 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3O2*(22)=X(1)+SX(244) 3.048000e+21 0.000 100.568
658. X(1) + SX(245) ⇔ COOH*(18) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 7.17
S298 (cal/mol*K) = -18.95
G298 (kcal/mol) = 12.82
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(245), CH3O2*(22); SX(245), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(245)=COOH*(18)+CH3O2*(22) 5.420154e+21 0.043 16.108
659. CO2*(15) + SX(184) ⇔ COOH*(18) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+12.2+12.7+12.9
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(27.0121,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 27.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.81
S298 (cal/mol*K) = -29.64
G298 (kcal/mol) = 14.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(184), CH3O2*(22); CO2*(15), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 27.0 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(184)=COOH*(18)+CH3O2*(22) 4.000000e+17 0.000 6.456
660. CH2O*(20) + SX(198) ⇔ COOH*(18) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+9.9+11.0+11.6
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(65.6362,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 65.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.55
S298 (cal/mol*K) = -8.92
G298 (kcal/mol) = 18.21
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(198), CH3O2*(22); CH2O*(20), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 65.6 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(198)=COOH*(18)+CH3O2*(22) 2.000000e+17 0.000 15.687
662. COOH*(18) + CH3OH*(23) ⇔ OH*(12) + SX(238) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+12.8+12.9+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(4.28668,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = 2.05
S298 (cal/mol*K) = 17.73
G298 (kcal/mol) = -3.24
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: COOH*(18), SX(238); CH3OH*(23), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW COOH*(18)+CH3OH*(23)=OH*(12)+SX(238) 1.000000e+17 0.000 1.025
664. COOH*(18) + CH3OH*(23) ⇔ SX(198) + CH3X(35) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -17.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.30
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = -5.99
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: COOH*(18), SX(198); CH3OH*(23), CH3X(35); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -17.4 to 0.0 kJ/mol. COOH*(18)+CH3OH*(23)=SX(198)+CH3X(35) 1.000000e+17 0.000 0.000
666. COOH*(18) + CH3OH*(23) ⇔ H*(10) + SX(242) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -1.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.85
S298 (cal/mol*K) = -2.31
G298 (kcal/mol) = -0.16
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: COOH*(18), SX(242); CH3OH*(23), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.8 to 0.0 kJ/mol. COOH*(18)+CH3OH*(23)=H*(10)+SX(242) 3.000000e+17 0.000 0.000
667. COOH*(18) + CH3OH*(23) ⇔ H*(10) + SX(241) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.51
S298 (cal/mol*K) = -5.67
G298 (kcal/mol) = -3.82
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: COOH*(18), SX(241); CH3OH*(23), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.5 to 0.0 kJ/mol. COOH*(18)+CH3OH*(23)=H*(10)+SX(241) 1.000000e+17 0.000 0.000
668. HCOOH*(19) + HCOOH*(19) ⇔ OH*(12) + SX(155) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5+2.8+6.2+7.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(196.027,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 196.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.93
S298 (cal/mol*K) = 6.68
G298 (kcal/mol) = 44.94
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(155); HCOOH*(19), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 196.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=OH*(12)+SX(155) 1.000000e+17 0.000 46.852
669. HCOOH*(19) + HCOOH*(19) ⇔ HCO*(16) + SX(153) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+6.9+8.9+10.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(116.348,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 116.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.84
S298 (cal/mol*K) = 8.09
G298 (kcal/mol) = 25.43
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(153); HCOOH*(19), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 116.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=HCO*(16)+SX(153) 1.000000e+17 0.000 27.808
670. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(159) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+7.8+9.6+10.4
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(98.8356,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 98.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.18
S298 (cal/mol*K) = 4.53
G298 (kcal/mol) = 21.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(159); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 98.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=H*(10)+SX(159) 1.000000e+17 0.000 23.622
671. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(157) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.0+8.3+9.5
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(134.247,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 134.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.47
S298 (cal/mol*K) = 4.31
G298 (kcal/mol) = 30.19
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(157); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 134.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=H*(10)+SX(157) 1.000000e+17 0.000 32.086
672. HCOOH*(19) + HCOOH*(19) ⇔ OH*(12) + SX(156) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.7+3.2+6.4+8.1
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(188.292,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 188.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.88
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 44.39
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(156); HCOOH*(19), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 188.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=OH*(12)+SX(156) 1.000000e+17 0.000 45.003
673. HCOOH*(19) + HCOOH*(19) ⇔ HCOO*(17) + CH3O2X(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+6.3+8.5+9.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(128.073,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 128.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.76
S298 (cal/mol*K) = -4.24
G298 (kcal/mol) = 32.03
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); HCOOH*(19), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 128.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=HCOO*(17)+CH3O2X(52) 1.000000e+17 0.000 30.610
674. HCOOH*(19) + HCOOH*(19) ⇔ HCO*(16) + SX(154) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.7-8.8-1.6+2.1
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(418.194,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 418.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 100.33
S298 (cal/mol*K) = 7.65
G298 (kcal/mol) = 98.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(154); HCOOH*(19), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 418.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=HCO*(16)+SX(154) 1.000000e+17 0.000 99.951
675. HCOOH*(19) + HCOOH*(19) ⇔ COOH*(18) + CH3O2X(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.0+5.5+8.0+9.3
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(143.365,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 143.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.23
S298 (cal/mol*K) = 5.48
G298 (kcal/mol) = 32.60
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); HCOOH*(19), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 143.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=COOH*(18)+CH3O2X(52) 1.000000e+17 0.000 34.265
676. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(160) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+6.8+8.8+9.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(119.404,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 119.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.05
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = 28.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(160); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 119.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=H*(10)+SX(160) 1.000000e+17 0.000 28.538
677. HCOOH*(19) + HCOOH*(19) ⇔ H*(10) + SX(158) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.5-5.3+0.8+3.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(349.449,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 349.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.98
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = 82.79
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(158); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 349.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+HCOOH*(19)=H*(10)+SX(158) 1.000000e+17 0.000 83.520
679. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(155) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+8.5+10.1+10.9
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(91.8354,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 91.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.02
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = 24.23
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(155); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 91.8 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=H*(10)+SX(155) 2.000000e+17 0.000 21.949
680. CH2O*(20) + HCOOH*(19) ⇔ HCO*(16) + CH3O2X(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.3+10.7+11.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(75.7995,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 75.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.89
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = 21.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); CH2O*(20), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 75.8 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=HCO*(16)+CH3O2X(52) 2.000000e+17 0.000 18.117
681. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(156) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+8.9+10.4+11.1
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(84.1001,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 84.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.96
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = 23.67
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(156); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 84.1 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=H*(10)+SX(156) 2.000000e+17 0.000 20.100
682. CH2O*(20) + HCOOH*(19) ⇔ OH*(12) + SX(131) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+5.8+8.2+9.4
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(138.556,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 138.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.76
S298 (cal/mol*K) = -20.91
G298 (kcal/mol) = 39.99
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(131); CH2O*(20), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 138.6 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=OH*(12)+SX(131) 1.000000e+17 0.000 33.116
683. CH2O*(20) + HCOOH*(19) ⇔ OH*(12) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+10.9+11.6+11.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(40.3132,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 40.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.27
S298 (cal/mol*K) = -21.37
G298 (kcal/mol) = 16.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(59); CH2O*(20), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 40.3 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=OH*(12)+SX(59) 1.000000e+17 0.000 9.635
686. CH2O*(20) + HCOOH*(19) ⇔ HCO*(16) + CH3O2X(51) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.8-4.9+1.1+4.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(342.858,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 342.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.04
S298 (cal/mol*K) = -12.83
G298 (kcal/mol) = 85.86
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(51); CH2O*(20), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 342.9 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=HCO*(16)+CH3O2X(51) 1.000000e+17 0.000 81.945
688. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(134) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+10.3+11.2+11.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(52.0522,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 52.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.64
S298 (cal/mol*K) = -20.28
G298 (kcal/mol) = 18.68
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(134); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 52.1 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=H*(10)+SX(134) 1.000000e+17 0.000 12.441
689. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(135) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -6.00
S298 (cal/mol*K) = -24.12
G298 (kcal/mol) = 1.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(135); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+HCOOH*(19)=H*(10)+SX(135) 1.000000e+17 0.000 0.000
690. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(132) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+10.3+11.2+11.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(51.2844,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 51.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.84
S298 (cal/mol*K) = -17.04
G298 (kcal/mol) = 16.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(132); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 51.3 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=H*(10)+SX(132) 1.000000e+17 0.000 12.257
691. CH2O*(20) + HCOOH*(19) ⇔ H*(10) + SX(133) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.6-1.3+3.5+5.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(273.356,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 273.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.86
S298 (cal/mol*K) = -16.19
G298 (kcal/mol) = 69.68
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(133); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 273.4 kJ/mol to match endothermicity of reaction. CH2O*(20)+HCOOH*(19)=H*(10)+SX(133) 1.000000e+17 0.000 65.334
693. HCO*(16) + SX(200) ⇔ HCOOH*(19) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -148.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -70.82
S298 (cal/mol*K) = -30.24
G298 (kcal/mol) = -61.80
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(200), HCOOH*(19); HCO*(16), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -148.1 to 0.0 kJ/mol. HCO*(16)+SX(200)=HCOOH*(19)+CH3O*(21) 1.000000e+17 0.000 0.000
694. HCOOH*(19) + CH3O*(21) ⇔ H*(10) + SX(241) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -19.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.41
S298 (cal/mol*K) = 4.07
G298 (kcal/mol) = -10.62
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: HCOOH*(19), SX(241); CH3O*(21), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -19.7 to 0.0 kJ/mol. HCOOH*(19)+CH3O*(21)=H*(10)+SX(241) 1.000000e+17 0.000 0.000
695. H*(10) + SX(233) ⇔ HCOOH*(19) + CH3O*(21) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -113.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.21
S298 (cal/mol*K) = -26.98
G298 (kcal/mol) = -46.17
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(233), HCOOH*(19); H*(10), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -113.4 to 0.0 kJ/mol. H*(10)+SX(233)=HCOOH*(19)+CH3O*(21) 1.000000e+17 0.000 0.000
696. HCOOH*(19) + CH3O*(21) ⇔ X(1) + SX(161) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 14.85
S298 (cal/mol*K) = 10.32
G298 (kcal/mol) = 11.78
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(161); HCOOH*(19), SX(161); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3O*(21)=X(1)+SX(161) 3.125000e+24 -0.475 28.011
697. HCOOH*(19) + CH3O*(21) ⇔ X(1) + SX(162) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.9+1.5+7.3+10.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(336.048,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 80.32
S298 (cal/mol*K) = 7.77
G298 (kcal/mol) = 78.00
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(162); HCOOH*(19), SX(162); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3O*(21)=X(1)+SX(162) 3.125000e+24 -0.475 80.317
698. HCOOH*(19) + CH3O*(21) ⇔ O*(11) + SX(246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.9+14.1+14.8+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(41.6342,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.63
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = -0.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(246); CH3O*(21), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O*(21)=O*(11)+SX(246) 1.845000e+20 0.000 9.951
699. HCOOH*(19) + CH3O*(21) ⇔ O*(11) + SX(169) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+10.8+12.6+13.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(104.428,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 24.96
S298 (cal/mol*K) = 1.59
G298 (kcal/mol) = 24.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(169); CH3O*(21), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O*(21)=O*(11)+SX(169) 1.845000e+20 0.000 24.959
700. OH*(12) + SX(229) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -40.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.54
S298 (cal/mol*K) = -19.67
G298 (kcal/mol) = -13.68
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(229), CH3O2*(22); OH*(12), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -40.9 to 0.0 kJ/mol. OH*(12)+SX(229)=HCOOH*(19)+CH3O2*(22) 1.000000e+17 0.000 0.000
701. HCOO*(17) + SX(184) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.42
S298 (cal/mol*K) = -13.78
G298 (kcal/mol) = -1.32
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(184), CH3O2*(22); HCOO*(17), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.3 to 0.0 kJ/mol. HCOO*(17)+SX(184)=HCOOH*(19)+CH3O2*(22) 2.000000e+17 0.000 0.000
702. HCO*(16) + SX(202) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -156.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -74.99
S298 (cal/mol*K) = -25.67
G298 (kcal/mol) = -67.34
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(202), CH3O2*(22); HCO*(16), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -156.9 to 0.0 kJ/mol. HCO*(16)+SX(202)=HCOOH*(19)+CH3O2*(22) 1.000000e+17 0.000 0.000
703. COOH*(18) + SX(184) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -18.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.89
S298 (cal/mol*K) = -23.50
G298 (kcal/mol) = -1.89
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(184), CH3O2*(22); COOH*(18), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -18.6 to 0.0 kJ/mol. COOH*(18)+SX(184)=HCOOH*(19)+CH3O2*(22) 2.000000e+17 0.000 0.000
704. HCOOH*(19) + CH3O2*(22) ⇔ H*(10) + SX(245) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+12.3+12.5+12.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(14.3395,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from 5.7 to 14.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.72
S298 (cal/mol*K) = 17.65
G298 (kcal/mol) = -2.54
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3O2*(22), SX(245); HCOOH*(19), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 5.7 to 14.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=H*(10)+SX(245) 1.000000e+17 0.000 3.427
705. H*(10) + SX(234) ⇔ HCOOH*(19) + CH3O2*(22) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -120.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -57.64
S298 (cal/mol*K) = -18.65
G298 (kcal/mol) = -52.08
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(234), CH3O2*(22); H*(10), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -120.6 to 0.0 kJ/mol. H*(10)+SX(234)=HCOOH*(19)+CH3O2*(22) 1.000000e+17 0.000 0.000
706. HCOOH*(19) + CH3O2*(22) ⇔ X(1) + SX(163) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 18.29
S298 (cal/mol*K) = 1.99
G298 (kcal/mol) = 17.69
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(163); HCOOH*(19), SX(163); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3O2*(22)=X(1)+SX(163) 3.125000e+24 -0.475 28.011
707. HCOOH*(19) + CH3O2*(22) ⇔ X(1) + SX(164) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.6+0.7+6.7+9.7
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(352.448,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 350.4 to 352.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 83.75
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = 83.92
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(164); HCOOH*(19), SX(164); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 350.4 to 352.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=X(1)+SX(164) 3.125000e+24 -0.475 84.237
708. HCOOH*(19) + CH3O2*(22) ⇔ O*(11) + SX(247) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+13.1+14.1+14.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(61.5163,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 11.95
S298 (cal/mol*K) = 1.53
G298 (kcal/mol) = 11.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3O2*(22), SX(247); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3O2*(22)=O*(11)+SX(247) 1.845000e+20 0.000 14.703
709. HCOOH*(19) + CH3O2*(22) ⇔ O*(11) + SX(248) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+10.0+12.1+13.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(120.008,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 118.3 to 120.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.27
S298 (cal/mol*K) = -5.09
G298 (kcal/mol) = 29.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3O2*(22), SX(248); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 118.3 to 120.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3O2*(22)=O*(11)+SX(248) 1.845000e+20 0.000 28.683
710. HCOOH*(19) + CH3OH*(23) ⇔ OH*(12) + SX(246) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+9.3+10.5+11.1
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(71.2846,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 71.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.83
S298 (cal/mol*K) = -1.46
G298 (kcal/mol) = 18.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(246); CH3OH*(23), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 71.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=OH*(12)+SX(246) 1.000000e+17 0.000 17.037
712. HCOOH*(19) + CH3OH*(23) ⇔ CH3X(35) + SX(153) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+7.4+9.2+10.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(107.971,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 108.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.45
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = 25.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(153); CH3OH*(23), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 108.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=CH3X(35)+SX(153) 1.000000e+17 0.000 25.806
714. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(247) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+9.3+10.7+11.4
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(79.9519,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 80.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.64
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = 19.19
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(247); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 80.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=H*(10)+SX(247) 3.000000e+17 0.000 19.109
715. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(161) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+6.8+8.9+9.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(118.316,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 118.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.63
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = 28.85
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(161); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 118.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=H*(10)+SX(161) 1.000000e+17 0.000 28.278
716. HCOOH*(19) + CH3OH*(23) ⇔ OH*(12) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+4.0+7.0+8.5
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(173.085,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 173.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.16
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = 43.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(169); CH3OH*(23), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 173.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=OH*(12)+SX(169) 1.000000e+17 0.000 41.368
717. HCOOH*(19) + CH3OH*(23) ⇔ CH3O*(21) + CH3O2X(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.2+4.9+7.6+8.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(155.546,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 155.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.13
S298 (cal/mol*K) = -4.26
G298 (kcal/mol) = 39.39
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); CH3OH*(23), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 155.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=CH3O*(21)+CH3O2X(52) 1.000000e+17 0.000 37.176
718. HCOOH*(19) + CH3OH*(23) ⇔ CH3X(35) + SX(154) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.8-8.4-1.3+2.3
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(409.817,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 409.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 98.94
S298 (cal/mol*K) = 2.76
G298 (kcal/mol) = 98.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(154); CH3OH*(23), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 409.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=CH3X(35)+SX(154) 1.000000e+17 0.000 97.949
719. HCOOH*(19) + CH3OH*(23) ⇔ CH3OX(49) + CH3O2X(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+8.3+10.0+10.9
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(98.593,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 98.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.44
S298 (cal/mol*K) = -4.04
G298 (kcal/mol) = 25.65
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); CH3OH*(23), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 98.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=CH3OX(49)+CH3O2X(52) 3.000000e+17 0.000 23.564
720. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(248) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+5.7+8.3+9.6
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(148.899,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 148.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.97
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 37.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(248); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 148.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=H*(10)+SX(248) 3.000000e+17 0.000 35.588
721. HCOOH*(19) + CH3OH*(23) ⇔ H*(10) + SX(162) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.9-7.5-0.6+2.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(391.539,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 391.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 94.10
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = 95.07
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(162); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 391.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH3OH*(23)=H*(10)+SX(162) 1.000000e+17 0.000 93.580
722. CH2O*(20) + CH2O*(20) ⇔ H*(10) + SX(131) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+11.5+12.1+12.4
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(34.3638,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 34.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.84
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = 19.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O*(20), SX(131); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 34.4 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH2O*(20)=H*(10)+SX(131) 2.000000e+17 0.000 8.213
724. CH2O*(20) + CH2O*(20) ⇔ H*(10) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -14.65
S298 (cal/mol*K) = -35.49
G298 (kcal/mol) = -4.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O*(20), SX(59); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH2O*(20)=H*(10)+SX(59) 2.000000e+17 0.000 0.000
726. CH2O*(20) + CH3O*(21) ⇔ X(1) + SX(136) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -4.61
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = -2.01
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(136); CH2O*(20), SX(136); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3O*(21)=X(1)+SX(136) 3.125000e+24 -0.475 28.011
727. CH2O*(20) + CH3O*(21) ⇔ X(1) + SX(137) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9+5.0+9.6+11.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(269.29,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 64.36
S298 (cal/mol*K) = -10.31
G298 (kcal/mol) = 67.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(137); CH2O*(20), SX(137); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3O*(21)=X(1)+SX(137) 3.125000e+24 -0.475 64.362
729. CH2O*(20) + CH3O*(21) ⇔ O*(11) + SX(250) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.4+15.3+15.6+15.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(17.7309,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -12.97
S298 (cal/mol*K) = -19.44
G298 (kcal/mol) = -7.18
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3O*(21), SX(250); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O*(21)=O*(11)+SX(250) 1.845000e+20 0.000 4.238
730. CH2O*(20) + CH3O2*(22) ⇔ HCO*(16) + SX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -13.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.45
S298 (cal/mol*K) = 9.86
G298 (kcal/mol) = -9.39
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3O2*(22), SX(184); CH2O*(20), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -13.5 to 0.0 kJ/mol. CH2O*(20)+CH3O2*(22)=HCO*(16)+SX(184) 2.000000e+17 0.000 0.000
731. CH2O*(20) + CH3O2*(22) ⇔ H*(10) + SX(229) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.38
S298 (cal/mol*K) = 5.56
G298 (kcal/mol) = -7.03
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3O2*(22), SX(229); CH2O*(20), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.2 to 0.0 kJ/mol. CH2O*(20)+CH3O2*(22)=H*(10)+SX(229) 2.000000e+17 0.000 0.000
732. CH2O*(20) + CH3O2*(22) ⇔ X(1) + SX(138) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.34
S298 (cal/mol*K) = -19.36
G298 (kcal/mol) = 4.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(138); CH2O*(20), SX(138); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3O2*(22)=X(1)+SX(138) 3.125000e+24 -0.475 28.011
733. CH2O*(20) + CH3O2*(22) ⇔ X(1) + SX(139) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7+4.6+9.4+11.7
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(276.354,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 274.6 to 276.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.63
S298 (cal/mol*K) = -17.39
G298 (kcal/mol) = 70.81
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(139); CH2O*(20), SX(139); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 274.6 to 276.4 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3O2*(22)=X(1)+SX(139) 3.125000e+24 -0.475 66.050
734. CH2O*(20) + CH3O2*(22) ⇔ O*(11) + SX(251) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(41.0317,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.29
S298 (cal/mol*K) = -29.18
G298 (kcal/mol) = 8.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3O2*(22), SX(251); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O2*(22)=O*(11)+SX(251) 1.845000e+20 0.000 9.807
735. CH2O*(20) + CH3O2*(22) ⇔ O*(11) + SX(252) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.4+14.9+15.3+15.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(27.0916,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -7.64
S298 (cal/mol*K) = -26.72
G298 (kcal/mol) = 0.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3O2*(22), SX(252); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3O2*(22)=O*(11)+SX(252) 1.845000e+20 0.000 6.475
740. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(251) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+12.0+12.5+12.7
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(28.4359,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 28.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.98
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 16.68
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH3OH*(23), SX(251); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 28.4 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3OH*(23)=H*(10)+SX(251) 3.000000e+17 0.000 6.796
741. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(136) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+11.1+11.7+12.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(36.4128,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 36.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.17
S298 (cal/mol*K) = -19.76
G298 (kcal/mol) = 15.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH3OH*(23), SX(136); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 36.4 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3OH*(23)=H*(10)+SX(136) 1.000000e+17 0.000 8.703
742. CH2O*(20) + CH3OH*(23) ⇔ OH*(12) + SX(250) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.7+12.3+12.6+12.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(12.7059,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 12.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.23
S298 (cal/mol*K) = -26.07
G298 (kcal/mol) = 12.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH3OH*(23), SX(250); CH2O*(20), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 12.7 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3OH*(23)=OH*(12)+SX(250) 1.000000e+17 0.000 3.037
744. CH2O*(20) + CH3OH*(23) ⇔ CH3X(35) + CH3O2X(51) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.9-4.5+1.4+4.3
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(334.481,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 334.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 80.65
S298 (cal/mol*K) = -17.72
G298 (kcal/mol) = 85.93
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH3OH*(23), CH3O2X(51); CH2O*(20), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 334.5 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3OH*(23)=CH3X(35)+CH3O2X(51) 1.000000e+17 0.000 79.943
746. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(252) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 0.05
S298 (cal/mol*K) = -26.73
G298 (kcal/mol) = 8.02
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH3OH*(23), SX(252); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+CH3OH*(23)=H*(10)+SX(252) 3.000000e+17 0.000 0.000
747. CH2O*(20) + CH3OH*(23) ⇔ H*(10) + SX(137) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.9-4.0+1.7+4.5
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(324.965,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 325.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.14
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = 84.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH3OH*(23), SX(137); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 325.0 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3OH*(23)=H*(10)+SX(137) 1.000000e+17 0.000 77.668
748. O*(11) + DMEX(253) ⇔ CH3O*(21) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.47
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = 14.23
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: DMEX(253), CH3O*(21); O*(11), CH3O*(21); ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+DMEX(253)=CH3O*(21)+CH3O*(21) 8.140000e+24 -0.274 52.199
749. X(1) + X(1) + S(254) ⇔ CH3O*(21) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -56.11
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -44.25
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(254), CH3O*(21); X(1), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(254)=CH3O*(21)+CH3O*(21) 1.500e-02 0.000 1.195 STICK
750. X(1) + SX(255) ⇔ CH3O*(21) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -53.71
S298 (cal/mol*K) = -32.87
G298 (kcal/mol) = -43.91
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(255), CH3O*(21); SX(255), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(255)=CH3O*(21)+CH3O*(21) 5.420154e+21 0.043 16.108
751. O*(11) + SX(256) ⇔ CH3O*(21) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.19
S298 (cal/mol*K) = 0.65
G298 (kcal/mol) = 9.00
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(256), CH3O2*(22); O*(11), CH3O*(21); ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(256)=CH3O*(21)+CH3O2*(22) 8.140000e+24 -0.274 52.199
752. X(1) + X(1) + COOCO(257) ⇔ CH3O*(21) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -57.38
S298 (cal/mol*K) = -32.71
G298 (kcal/mol) = -47.63
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COOCO(257), CH3O2*(22); X(1), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COOCO(257)=CH3O*(21)+CH3O2*(22) 1.500e-02 0.000 1.195 STICK
753. X(1) + SX(258) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -54.98
S298 (cal/mol*K) = -25.79
G298 (kcal/mol) = -47.29
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(258), CH3O2*(22); SX(258), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(258)=CH3O*(21)+CH3O2*(22) 5.420154e+21 0.043 16.108
754. CH2O*(20) + SX(184) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.2+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0.812556,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 0.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = -0.32
S298 (cal/mol*K) = -42.38
G298 (kcal/mol) = 12.31
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(184), CH3O2*(22); CH2O*(20), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 0.8 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(184)=CH3O*(21)+CH3O2*(22) 2.000000e+17 0.000 0.194
755. CH2O*(20) + SX(200) ⇔ CH3O*(21) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -62.17
S298 (cal/mol*K) = -42.02
G298 (kcal/mol) = -49.65
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(200), CH3O2*(22); CH2O*(20), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(200)=CH3O*(21)+CH3O2*(22) 1.000000e+17 0.000 0.000
756. OH*(12) + DMEX(253) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -9.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.73
S298 (cal/mol*K) = 0.71
G298 (kcal/mol) = -4.94
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: DMEX(253), CH3OH*(23); OH*(12), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -9.9 to 0.0 kJ/mol. OH*(12)+DMEX(253)=CH3O*(21)+CH3OH*(23) 2.000000e+17 0.000 0.000
757. CH3X(35) + SX(200) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -145.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -69.42
S298 (cal/mol*K) = -25.35
G298 (kcal/mol) = -61.87
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(200), CH3OH*(23); CH3X(35), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -145.2 to 0.0 kJ/mol. CH3X(35)+SX(200)=CH3O*(21)+CH3OH*(23) 1.000000e+17 0.000 0.000
759. CH3O*(21) + CH3OH*(23) ⇔ H*(10) + SX(256) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -3.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.49
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = -1.30
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3OH*(23), SX(256); CH3O*(21), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -3.1 to 0.0 kJ/mol. CH3O*(21)+CH3OH*(23)=H*(10)+SX(256) 3.000000e+17 0.000 0.000
760. H*(10) + SX(255) ⇔ CH3O*(21) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -141.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.49
S298 (cal/mol*K) = -21.82
G298 (kcal/mol) = -60.99
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(255), CH3OH*(23); H*(10), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -141.2 to 0.0 kJ/mol. H*(10)+SX(255)=CH3O*(21)+CH3OH*(23) 2.000000e+17 0.000 0.000
761. O*(11) + SX(259) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.93
S298 (cal/mol*K) = -11.55
G298 (kcal/mol) = 0.51
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(259), CH3O2*(22); O*(11), CH3O2*(22); ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(259)=CH3O2*(22)+CH3O2*(22) 8.140000e+24 -0.274 52.199
762. X(1) + X(1) + S(260) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -60.81
S298 (cal/mol*K) = -24.37
G298 (kcal/mol) = -53.55
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(260), CH3O2*(22); X(1), CH3O2*(22); X(1), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(260)=CH3O2*(22)+CH3O2*(22) 1.500e-02 0.000 1.195 STICK
763. X(1) + SX(261) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -58.41
S298 (cal/mol*K) = -17.45
G298 (kcal/mol) = -53.21
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(261), CH3O2*(22); SX(261), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(261)=CH3O2*(22)+CH3O2*(22) 5.420154e+21 0.043 16.108
764. CH2O*(20) + SX(202) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -66.35
S298 (cal/mol*K) = -37.45
G298 (kcal/mol) = -55.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(202), CH3O2*(22); CH2O*(20), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(202)=CH3O2*(22)+CH3O2*(22) 1.000000e+17 0.000 0.000
765. HCOOH*(19) + SX(184) ⇔ CH3O2*(22) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+9.9+11.1+11.6
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(64.3218,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 64.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.09
S298 (cal/mol*K) = -21.65
G298 (kcal/mol) = 21.55
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(184), CH3O2*(22); HCOOH*(19), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 64.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(184)=CH3O2*(22)+CH3O2*(22) 2.000000e+17 0.000 15.373
766. OH*(12) + SX(256) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -16.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.01
S298 (cal/mol*K) = 7.27
G298 (kcal/mol) = -10.18
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(256), CH3O2*(22); OH*(12), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -16.8 to 0.0 kJ/mol. OH*(12)+SX(256)=CH3O2*(22)+CH3OH*(23) 1.000000e+17 0.000 0.000
767. CH3O*(21) + SX(184) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -26.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.79
S298 (cal/mol*K) = -13.76
G298 (kcal/mol) = -8.69
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(184), CH3O2*(22); CH3O*(21), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -26.7 to 0.0 kJ/mol. CH3O*(21)+SX(184)=CH3O2*(22)+CH3OH*(23) 2.000000e+17 0.000 0.000
768. CH3X(35) + SX(202) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -154.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -73.60
S298 (cal/mol*K) = -20.78
G298 (kcal/mol) = -67.41
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(202), CH3O2*(22); CH3X(35), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -154.0 to 0.0 kJ/mol. CH3X(35)+SX(202)=CH3O2*(22)+CH3OH*(23) 1.000000e+17 0.000 0.000
769. CH3O2*(22) + CH3OH*(23) ⇔ CH3OX(49) + SX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -1.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.90
S298 (cal/mol*K) = 13.98
G298 (kcal/mol) = -5.06
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3O2*(22), SX(184); CH3OH*(23), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.9 to 0.0 kJ/mol. CH3O2*(22)+CH3OH*(23)=CH3OX(49)+SX(184) 3.000000e+17 0.000 0.000
770. H*(10) + SX(259) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -22.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.63
S298 (cal/mol*K) = -11.54
G298 (kcal/mol) = -7.19
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(259), CH3O2*(22); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -22.2 to 0.0 kJ/mol. H*(10)+SX(259)=CH3O2*(22)+CH3OH*(23) 2.000000e+17 0.000 0.000
771. H*(10) + SX(258) ⇔ CH3O2*(22) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -143.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -68.76
S298 (cal/mol*K) = -14.74
G298 (kcal/mol) = -64.37
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(258), CH3O2*(22); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -143.8 to 0.0 kJ/mol. H*(10)+SX(258)=CH3O2*(22)+CH3OH*(23) 1.000000e+17 0.000 0.000
772. H2X(53) + HCOOH*(19) ⇔ H*(10) + CH3O2X(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+8.6+10.2+11.0
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(89.5074,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;H-H] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 89.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.30
S298 (cal/mol*K) = -14.55
G298 (kcal/mol) = 25.63
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); H2X(53), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;H-H] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 89.5 kJ/mol to match endothermicity of reaction. H2X(53)+HCOOH*(19)=H*(10)+CH3O2X(52) 2.000000e+17 0.000 21.393
774. H2X(53) + CH3O2*(22) ⇔ H*(10) + SX(184) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -8.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.04
S298 (cal/mol*K) = 3.47
G298 (kcal/mol) = -5.07
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3O2*(22), SX(184); H2X(53), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -8.4 to 0.0 kJ/mol. H2X(53)+CH3O2*(22)=H*(10)+SX(184) 2.000000e+17 0.000 0.000
775. COXX(63) ⇔ O*(11) + CX(33) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.8-0.8+3.6+5.9
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(248.292,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 248.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.35
S298 (cal/mol*K) = 1.13
G298 (kcal/mol) = 58.01
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: COXX(63), O*(11); COXX(63), CX(33); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 248.3 kJ/mol to match endothermicity of reaction. COXX(63)=O*(11)+CX(33) 8.960000e+10 0.422 59.343
776. COXX(63) + CO2(4) ⇔ SX(262) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(644.29,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 641.7 to 644.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 153.36
S298 (cal/mol*K) = -30.58
G298 (kcal/mol) = 162.47
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(262); COXX(63), SX(262); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 641.7 to 644.3 kJ/mol to match endothermicity of reaction. COXX(63)+CO2(4)=SX(262) 1.000e-01 0.000 153.989 STICK
777. COXX(63) + CO2(4) ⇔ SX(263) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(368.598,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 366.0 to 368.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.47
S298 (cal/mol*K) = -7.47
G298 (kcal/mol) = 89.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(263); COXX(63), SX(263); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 366.0 to 368.6 kJ/mol to match endothermicity of reaction. COXX(63)+CO2(4)=SX(263) 1.000e-01 0.000 88.097 STICK
778. COXX(63) + CH2O(6) ⇔ SX(264) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(321.266,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 317.8 to 321.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.96
S298 (cal/mol*K) = -55.02
G298 (kcal/mol) = 92.35
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(264); COXX(63), SX(264); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 317.8 to 321.3 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O(6)=SX(264) 5.000e-02 0.000 76.784 STICK
779. COXX(63) + CH2O(6) ⇔ SX(265) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(252.655,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 250.0 to 252.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.76
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = 62.13
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(265); COXX(63), SX(265); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 250.0 to 252.7 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O(6)=SX(265) 5.000e-02 0.000 60.386 STICK
780. COXX(63) + HCOOH(7) ⇔ SX(266) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(431.865,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 430.0 to 431.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.78
S298 (cal/mol*K) = -29.34
G298 (kcal/mol) = 111.52
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(266); COXX(63), SX(266); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 430.0 to 431.9 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH(7)=SX(266) 5.000e-02 0.000 103.218 STICK
781. COXX(63) + HCOOH(7) ⇔ SX(267) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(324.753,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 323.7 to 324.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.38
S298 (cal/mol*K) = -6.72
G298 (kcal/mol) = 79.38
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(267); COXX(63), SX(267); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 323.7 to 324.8 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH(7)=SX(267) 5.000e-02 0.000 77.618 STICK
782. COXX(63) + HCOOCH3(9) ⇔ SX(268) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(434.875,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 433.4 to 434.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 103.59
S298 (cal/mol*K) = -31.33
G298 (kcal/mol) = 112.93
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(268); COXX(63), SX(268); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 433.4 to 434.9 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOCH3(9)=SX(268) 5.000e-02 0.000 103.938 STICK
783. COXX(63) + HCOOCH3(9) ⇔ SX(269) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(327.763,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 327.1 to 327.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.19
S298 (cal/mol*K) = -8.71
G298 (kcal/mol) = 80.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(269); COXX(63), SX(269); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 327.1 to 327.8 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOCH3(9)=SX(269) 5.000e-02 0.000 78.337 STICK
785. O2X2(185) + CX(33) ⇔ O*(11) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -107.53
S298 (cal/mol*K) = -3.07
G298 (kcal/mol) = -106.62
! Template reaction: Surface_Abstraction ! Flux pairs: CX(33), COXX(63); O2X2(185), O*(11); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(185)+CX(33)=O*(11)+COXX(63) 4.860000e+21 -0.312 28.418
786. CO2X3(270) ⇔ O*(11) + COXX(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.5+1.1+4.9+6.9
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(219.558,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 219.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.09
S298 (cal/mol*K) = 1.99
G298 (kcal/mol) = 52.50
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CO2X3(270), COXX(63); CO2X3(270), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 219.6 kJ/mol to match endothermicity of reaction. CO2X3(270)=O*(11)+COXX(63) 1.792000e+11 0.422 52.476
787. X(1) + CO2X2(271) ⇔ O*(11) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -88.23
S298 (cal/mol*K) = -6.57
G298 (kcal/mol) = -86.28
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X2(271), COXX(63); CO2X2(271), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2X2(271)=O*(11)+COXX(63) 2.250000e+20 0.188 7.075
792. O*(11) + C2OX2(272) ⇔ CO*(14) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -153.89
S298 (cal/mol*K) = -0.52
G298 (kcal/mol) = -153.74
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), COXX(63); C2OX2(272), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+C2OX2(272)=CO*(14)+COXX(63) 5.296934e+21 -0.037 14.364
794. SX(274) ⇔ CO*(14) + COXX(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -93.34
S298 (cal/mol*K) = -6.69
G298 (kcal/mol) = -91.35
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(274), COXX(63); SX(274), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(274)=CO*(14)+COXX(63) 8.960000e+10 0.422 0.000
795. X(1) + SX(275) ⇔ CO*(14) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -144.10
S298 (cal/mol*K) = 15.81
G298 (kcal/mol) = -148.81
! Template reaction: Surface_Dissociation ! Flux pairs: SX(275), COXX(63); SX(275), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(275)=CO*(14)+COXX(63) 1.460000e+24 -0.213 12.978
796. CO*(14) + COXX(63) ⇔ X(1) + SX(276) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.2-5.4+2.2+6.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(437.494,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 436.9 to 437.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 104.42
S298 (cal/mol*K) = 28.64
G298 (kcal/mol) = 95.89
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(276); CO*(14), SX(276); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 436.9 to 437.5 kJ/mol to match endothermicity of reaction. CO*(14)+COXX(63)=X(1)+SX(276) 3.048000e+21 0.000 104.564
797. COXX(63) + CO2*(15) ⇔ X(1) + SX(262) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.1-13.9-2.9+2.6
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(637.313,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 152.32
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = 154.52
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(262); CO2*(15), SX(262); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW COXX(63)+CO2*(15)=X(1)+SX(262) 6.250000e+24 -0.475 152.321
798. COXX(63) + CO2*(15) ⇔ X(1) + SX(263) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.3+0.5+6.7+9.8
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(361.624,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 86.43
S298 (cal/mol*K) = 15.73
G298 (kcal/mol) = 81.74
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(263); CO2*(15), SX(263); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW COXX(63)+CO2*(15)=X(1)+SX(263) 6.250000e+24 -0.475 86.430
799. COXX(63) + CO2*(15) ⇔ O*(11) + SX(277) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+14.2+15.0+15.4
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(45.7471,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 2.97
S298 (cal/mol*K) = 6.81
G298 (kcal/mol) = 0.94
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), SX(277); COXX(63), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW COXX(63)+CO2*(15)=O*(11)+SX(277) 3.690000e+20 0.000 10.934
800. COXX(63) + CO2*(15) ⇔ CX(33) + CO3X2(278) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.8-1.1+4.8+7.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(338.847,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 337.7 to 338.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 80.71
S298 (cal/mol*K) = 0.56
G298 (kcal/mol) = 80.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), CO3X2(278); COXX(63), CX(33); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 337.7 to 338.8 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=CX(33)+CO3X2(278) 3.690000e+20 0.000 80.986
801. COXX(63) + CO2*(15) ⇔ O*(11) + SX(275) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.4-16.4-5.4+0.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(631.754,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 631.0 to 631.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 150.81
S298 (cal/mol*K) = -31.14
G298 (kcal/mol) = 160.09
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), SX(275); COXX(63), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 631.0 to 631.8 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=O*(11)+SX(275) 3.690000e+20 0.000 150.993
802. COXX(63) + CO2*(15) ⇔ CX(33) + CO3X2(279) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.5-16.5-5.5+0.0
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(632.859,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 631.3 to 632.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 150.88
S298 (cal/mol*K) = 4.25
G298 (kcal/mol) = 149.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), CO3X2(279); COXX(63), CX(33); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 631.3 to 632.9 kJ/mol to match endothermicity of reaction. COXX(63)+CO2*(15)=CX(33)+CO3X2(279) 3.690000e+20 0.000 151.257
804. X(1) + SX(280) ⇔ COXX(63) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -29.50
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = -29.31
! Template reaction: Surface_Dissociation ! Flux pairs: SX(280), HCO*(16); SX(280), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(280)=COXX(63)+HCO*(16) 7.359755e+22 -0.106 6.489
805. COXX(63) + HCO*(16) ⇔ X(1) + SX(281) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.7-5.1+2.4+6.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(432.341,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 431.9 to 432.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 103.22
S298 (cal/mol*K) = 16.87
G298 (kcal/mol) = 98.20
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(281); HCO*(16), SX(281); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 431.9 to 432.3 kJ/mol to match endothermicity of reaction. COXX(63)+HCO*(16)=X(1)+SX(281) 3.048000e+21 0.000 103.332
806. O*(11) + SX(280) ⇔ COXX(63) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -39.13
S298 (cal/mol*K) = -6.45
G298 (kcal/mol) = -37.21
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), HCOO*(17); SX(280), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(280)=COXX(63)+HCOO*(17) 5.296934e+21 -0.037 14.364
808. X(1) + SX(282) ⇔ COXX(63) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.54
S298 (cal/mol*K) = -13.50
G298 (kcal/mol) = -27.52
! Template reaction: Surface_Dissociation ! Flux pairs: SX(282), HCOO*(17); SX(282), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(282)=COXX(63)+HCOO*(17) 1.460000e+24 -0.213 12.978
811. X(1) + SX(283) ⇔ COXX(63) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.66
S298 (cal/mol*K) = -0.25
G298 (kcal/mol) = -19.59
! Template reaction: Surface_Dissociation ! Flux pairs: SX(283), COOH*(18); SX(283), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(283)=COXX(63)+COOH*(18) 7.359755e+22 -0.106 6.489
812. COXX(63) + COOH*(18) ⇔ X(1) + SX(284) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.2-5.8+1.9+5.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(446.559,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 106.73
S298 (cal/mol*K) = 13.45
G298 (kcal/mol) = 102.72
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(284); COOH*(18), SX(284); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COXX(63)+COOH*(18)=X(1)+SX(284) 3.048000e+21 0.000 106.730
813. COXX(63) + HCOOH*(19) ⇔ OH*(12) + SX(280) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 48.97
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = 49.01
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(280); COXX(63), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COXX(63)+HCOOH*(19)=OH*(12)+SX(280) 4.070000e+24 -0.274 52.199
817. COXX(63) + HCOOH*(19) ⇔ H*(10) + SX(283) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 29.54
S298 (cal/mol*K) = -1.06
G298 (kcal/mol) = 29.86
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(283); COXX(63), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COXX(63)+HCOOH*(19)=H*(10)+SX(283) 2.391307e+24 -0.188 37.177
818. COXX(63) + HCOOH*(19) ⇔ H*(10) + SX(282) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+11.4+14.1+15.5
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(162.077,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW Ea raised from 158.8 to 162.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.96
S298 (cal/mol*K) = 2.47
G298 (kcal/mol) = 37.22
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(282); COXX(63), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 158.8 to 162.1 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=H*(10)+SX(282) 2.391307e+24 -0.188 38.737
819. COXX(63) + HCOOH*(19) ⇔ X(1) + SX(266) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-6.2+2.1+6.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(484.29,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 482.5 to 484.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 115.33
S298 (cal/mol*K) = 3.80
G298 (kcal/mol) = 114.20
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(266); HCOOH*(19), SX(266); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 482.5 to 484.3 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=X(1)+SX(266) 3.125000e+24 -0.475 115.748
820. COXX(63) + HCOOH*(19) ⇔ X(1) + SX(267) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-0.6+5.9+9.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(377.178,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 376.3 to 377.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.93
S298 (cal/mol*K) = 26.42
G298 (kcal/mol) = 82.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(267); HCOOH*(19), SX(267); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 376.3 to 377.2 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=X(1)+SX(267) 3.125000e+24 -0.475 90.148
821. COXX(63) + HCOOH*(19) ⇔ O*(11) + SX(285) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+6.9+10.0+11.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(178.683,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 178.1 to 178.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.56
S298 (cal/mol*K) = 21.65
G298 (kcal/mol) = 36.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(285); COXX(63), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 178.1 to 178.7 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=O*(11)+SX(285) 1.845000e+20 0.000 42.706
822. COXX(63) + HCOOH*(19) ⇔ CX(33) + SX(286) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.1+0.6+5.8+8.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(299.9,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 296.5 to 299.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.86
S298 (cal/mol*K) = 15.67
G298 (kcal/mol) = 66.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(286); COXX(63), CX(33); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 296.5 to 299.9 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=CX(33)+SX(286) 1.845000e+20 0.000 71.678
823. COXX(63) + HCOOH*(19) ⇔ O*(11) + SX(287) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.1-10.9-1.8+2.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(519.978,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 517.6 to 520.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 123.71
S298 (cal/mol*K) = -20.62
G298 (kcal/mol) = 129.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(287); COXX(63), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 517.6 to 520.0 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=O*(11)+SX(287) 1.845000e+20 0.000 124.278
824. COXX(63) + HCOOH*(19) ⇔ CX(33) + SX(288) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.5-14.1-4.0+1.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(581.788,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 579.9 to 581.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 138.59
S298 (cal/mol*K) = 15.27
G298 (kcal/mol) = 134.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(288); COXX(63), CX(33); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 579.9 to 581.8 kJ/mol to match endothermicity of reaction. COXX(63)+HCOOH*(19)=CX(33)+SX(288) 1.845000e+20 0.000 139.051
826. COXX(63) + CH2O*(20) ⇔ H*(10) + SX(280) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 24.05
S298 (cal/mol*K) = -14.28
G298 (kcal/mol) = 28.30
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(280); COXX(63), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COXX(63)+CH2O*(20)=H*(10)+SX(280) 4.782614e+24 -0.188 37.177
827. COXX(63) + CH2O*(20) ⇔ X(1) + SX(264) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.5-0.3+6.1+9.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(370.471,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 370.1 to 370.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.45
S298 (cal/mol*K) = -35.55
G298 (kcal/mol) = 99.04
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(264); CH2O*(20), SX(264); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 370.1 to 370.5 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=X(1)+SX(264) 3.125000e+24 -0.475 88.545
828. COXX(63) + CH2O*(20) ⇔ X(1) + SX(265) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.4+3.3+8.5+11.0
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(302.292,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 72.25
S298 (cal/mol*K) = 11.51
G298 (kcal/mol) = 68.82
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(265); CH2O*(20), SX(265); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW COXX(63)+CH2O*(20)=X(1)+SX(265) 3.125000e+24 -0.475 72.249
829. COXX(63) + CH2O*(20) ⇔ O*(11) + SX(289) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+10.0+12.1+13.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(119.487,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 28.56
S298 (cal/mol*K) = -1.70
G298 (kcal/mol) = 29.07
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(289); COXX(63), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW COXX(63)+CH2O*(20)=O*(11)+SX(289) 1.845000e+20 0.000 28.558
830. COXX(63) + CH2O*(20) ⇔ CX(33) + SX(290) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4+4.4+8.4+10.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(226.533,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 225.1 to 226.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.80
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = 55.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(290); COXX(63), CX(33); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 225.1 to 226.5 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=CX(33)+SX(290) 1.845000e+20 0.000 54.143
831. COXX(63) + CH2O*(20) ⇔ O*(11) + SX(291) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.0-1.4+4.5+7.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(338.008,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 337.6 to 338.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 80.68
S298 (cal/mol*K) = -65.31
G298 (kcal/mol) = 100.14
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(291); COXX(63), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 337.6 to 338.0 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=O*(11)+SX(291) 1.845000e+20 0.000 80.786
832. COXX(63) + CH2O*(20) ⇔ CX(33) + SX(292) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.6-10.2-1.4+3.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(506.452,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 503.3 to 506.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 120.30
S298 (cal/mol*K) = -5.22
G298 (kcal/mol) = 121.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(292); COXX(63), CX(33); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 503.3 to 506.5 kJ/mol to match endothermicity of reaction. COXX(63)+CH2O*(20)=CX(33)+SX(292) 1.845000e+20 0.000 121.045
833. COXX(63) + CH3O*(21) ⇔ O*(11) + SX(293) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = 0.32
S298 (cal/mol*K) = 1.12
G298 (kcal/mol) = -0.01
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O*(21), O*(11); COXX(63), SX(293); ! Estimated using template [C#*;Donating] for rate rule [C#*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction COXX(63)+CH3O*(21)=O*(11)+SX(293) 4.400000e+22 0.101 10.134
835. X(1) + SX(294) ⇔ COXX(63) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -7.69
S298 (cal/mol*K) = -4.55
G298 (kcal/mol) = -6.33
! Template reaction: Surface_Dissociation ! Flux pairs: SX(294), CH3O*(21); SX(294), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(294)=COXX(63)+CH3O*(21) 1.460000e+24 -0.213 12.978
836. O*(11) + SX(295) ⇔ COXX(63) + CH3O2*(22) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.25
S298 (cal/mol*K) = 7.12
G298 (kcal/mol) = -14.37
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CH3O2*(22); SX(295), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(295)=COXX(63)+CH3O2*(22) 5.296934e+21 -0.037 14.364
839. X(1) + SX(296) ⇔ COXX(63) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.57
S298 (cal/mol*K) = 6.54
G298 (kcal/mol) = -12.52
! Template reaction: Surface_Dissociation ! Flux pairs: SX(296), CH3O2*(22); SX(296), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(296)=COXX(63)+CH3O2*(22) 1.460000e+24 -0.213 12.978
840. COXX(63) + CH3OH*(23) ⇔ OH*(12) + SX(293) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.52
S298 (cal/mol*K) = -5.51
G298 (kcal/mol) = 19.16
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(293); COXX(63), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=OH*(12)+SX(293) 4.070000e+24 -0.274 52.199
844. COXX(63) + CH3OH*(23) ⇔ H*(10) + SX(295) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.94
S298 (cal/mol*K) = -7.13
G298 (kcal/mol) = 22.07
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(295); COXX(63), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=H*(10)+SX(295) 7.173922e+24 -0.188 37.177
845. COXX(63) + CH3OH*(23) ⇔ H*(10) + SX(294) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.47
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = 23.40
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(294); COXX(63), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COXX(63)+CH3OH*(23)=H*(10)+SX(294) 2.391307e+24 -0.188 37.177
847. O*(11) + C2OX3(297) ⇔ COXX(63) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -146.67
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -145.65
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), COXX(63); C2OX3(297), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+C2OX3(297)=COXX(63)+COXX(63) 5.296934e+21 -0.037 14.364
848. CX(33) + CO2X3(270) ⇔ COXX(63) + COXX(63) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -5.25
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = -5.51
! Template reaction: Surface_Abstraction ! Flux pairs: CX(33), COXX(63); CO2X3(270), COXX(63); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(33)+CO2X3(270)=COXX(63)+COXX(63) 4.860000e+21 -0.312 28.418
849. SX(298) ⇔ COXX(63) + COXX(63) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -70.36
S298 (cal/mol*K) = -12.10
G298 (kcal/mol) = -66.76
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(298), COXX(63); SX(298), COXX(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(298)=COXX(63)+COXX(63) 8.960000e+10 0.422 0.000
850. X(1) + SX(299) ⇔ COXX(63) + COXX(63) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -12.67
G298 (kcal/mol) = -85.64
! Template reaction: Surface_Dissociation ! Flux pairs: SX(299), COXX(63); SX(299), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(299)=COXX(63)+COXX(63) 1.460000e+24 -0.213 12.978
851. SX(56) ⇔ O*(11) + CH2OX(57) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.1-3.4+1.9+4.6
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(298.466,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 298.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.91
S298 (cal/mol*K) = 3.83
G298 (kcal/mol) = 69.77
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(56), O*(11); SX(56), CH2OX(57); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 298.5 kJ/mol to match endothermicity of reaction. SX(56)=O*(11)+CH2OX(57) 8.960000e+10 0.422 71.335
852. SX(56) ⇔ SX(290) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3+0.5+4.5+6.5
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(226.951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 54.24
S298 (cal/mol*K) = 16.21
G298 (kcal/mol) = 49.41
! Template reaction: Surface_Migration ! Flux pairs: SX(56), SX(290); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(56)=SX(290) 2.500000e+12 0.000 54.243
855. CO2(4) + SX(56) ⇔ SX(300) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(240.385,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 237.6 to 240.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.80
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = 59.44
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(300); SX(56), SX(300); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 237.6 to 240.4 kJ/mol to match endothermicity of reaction. CO2(4)+SX(56)=SX(300) 1.000e-01 0.000 57.453 STICK
856. CO2(4) + SX(56) ⇔ SX(301) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(278.996,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 276.1 to 279.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.98
S298 (cal/mol*K) = -13.23
G298 (kcal/mol) = 69.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(301); SX(56), SX(301); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 276.1 to 279.0 kJ/mol to match endothermicity of reaction. CO2(4)+SX(56)=SX(301) 1.000e-01 0.000 66.682 STICK
857. CO2(4) + SX(56) ⇔ SX(302) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(317.794,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 314.6 to 317.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.20
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = 77.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(302); SX(56), SX(302); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 314.6 to 317.8 kJ/mol to match endothermicity of reaction. CO2(4)+SX(56)=SX(302) 1.000e-01 0.000 75.954 STICK
858. CO2(4) + SX(56) ⇔ SX(303) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(531.704,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 530.1 to 531.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 126.70
S298 (cal/mol*K) = -13.31
G298 (kcal/mol) = 130.67
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(303); SX(56), SX(303); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 530.1 to 531.7 kJ/mol to match endothermicity of reaction. CO2(4)+SX(56)=SX(303) 1.000e-01 0.000 127.080 STICK
859. CH2O(6) + SX(56) ⇔ SX(304) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(137.91,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 136.5 to 137.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.63
S298 (cal/mol*K) = -16.48
G298 (kcal/mol) = 37.55
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(304); SX(56), SX(304); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 136.5 to 137.9 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(56)=SX(304) 5.000e-02 0.000 32.961 STICK
860. CH2O(6) + SX(56) ⇔ SX(305) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(197.298,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 194.1 to 197.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.40
S298 (cal/mol*K) = -17.10
G298 (kcal/mol) = 51.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(305); SX(56), SX(305); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 194.1 to 197.3 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(56)=SX(305) 5.000e-02 0.000 47.155 STICK
861. CH2O(6) + SX(56) ⇔ SX(306) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(120.816,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 118.3 to 120.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.27
S298 (cal/mol*K) = -18.53
G298 (kcal/mol) = 33.79
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(306); SX(56), SX(306); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 118.3 to 120.8 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(56)=SX(306) 5.000e-02 0.000 28.876 STICK
862. CH2O(6) + SX(56) ⇔ SX(307) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(476.099,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 474.4 to 476.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 113.38
S298 (cal/mol*K) = -16.28
G298 (kcal/mol) = 118.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(307); SX(56), SX(307); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 474.4 to 476.1 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(56)=SX(307) 5.000e-02 0.000 113.790 STICK
863. HCOOH(7) + SX(56) ⇔ SX(308) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(195.894,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 194.9 to 195.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.58
S298 (cal/mol*K) = -8.19
G298 (kcal/mol) = 49.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(308); SX(56), SX(308); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 194.9 to 195.9 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(56)=SX(308) 5.000e-02 0.000 46.820 STICK
864. HCOOH(7) + SX(56) ⇔ SX(309) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(277.041,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 276.0 to 277.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.97
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = 68.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(309); SX(56), SX(309); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 276.0 to 277.0 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(56)=SX(309) 5.000e-02 0.000 66.214 STICK DUPLICATE
865. HCOOH(7) + SX(56) ⇔ SX(309) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(277.041,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 276.0 to 277.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.97
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = 68.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(309); SX(56), SX(309); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 276.0 to 277.0 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(56)=SX(309) 5.000e-02 0.000 66.214 STICK DUPLICATE
866. HCOOH(7) + SX(56) ⇔ SX(310) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(549.911,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 131.43
S298 (cal/mol*K) = -13.14
G298 (kcal/mol) = 135.35
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(310); SX(56), SX(310); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(56)=SX(310) 5.000e-02 0.000 131.432 STICK
867. SX(56) + HCOOCH3(9) ⇔ SX(311) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(198.904,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 198.3 to 198.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.39
S298 (cal/mol*K) = -8.80
G298 (kcal/mol) = 50.01
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(311); SX(56), SX(311); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 198.3 to 198.9 kJ/mol to match endothermicity of reaction. SX(56)+HCOOCH3(9)=SX(311) 5.000e-02 0.000 47.539 STICK
868. SX(56) + HCOOCH3(9) ⇔ SX(312) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(280.051,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 279.4 to 280.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.78
S298 (cal/mol*K) = -11.41
G298 (kcal/mol) = 70.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(312); SX(56), SX(312); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 279.4 to 280.1 kJ/mol to match endothermicity of reaction. SX(56)+HCOOCH3(9)=SX(312) 5.000e-02 0.000 66.934 STICK
869. SX(56) + HCOOCH3(9) ⇔ SX(313) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(280.051,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 279.4 to 280.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.78
S298 (cal/mol*K) = -11.41
G298 (kcal/mol) = 70.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(313); SX(56), SX(313); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 279.4 to 280.1 kJ/mol to match endothermicity of reaction. SX(56)+HCOOCH3(9)=SX(313) 5.000e-02 0.000 66.934 STICK
870. SX(56) + HCOOCH3(9) ⇔ SX(314) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(553.302,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 132.24
S298 (cal/mol*K) = -15.12
G298 (kcal/mol) = 136.75
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(314); SX(56), SX(314); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(56)+HCOOCH3(9)=SX(314) 5.000e-02 0.000 132.242 STICK
873. HO2X(187) + CHOX2(64) ⇔ O*(11) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -120.83
S298 (cal/mol*K) = -9.26
G298 (kcal/mol) = -118.07
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), SX(56); HO2X(187), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(187)+CHOX2(64)=O*(11)+SX(56) 1.390000e+21 0.101 4.541
874. O2X2(185) + CH2OX(57) ⇔ O*(11) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -120.10
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = -118.38
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), SX(56); O2X2(185), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(185)+CH2OX(57)=O*(11)+SX(56) 2.780000e+21 0.101 4.541
876. X(1) + SX(286) ⇔ O*(11) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.1+15.7+16.2+16.5
SurfaceArrhenius(A=(4.5e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -49.81
S298 (cal/mol*K) = -27.33
G298 (kcal/mol) = -41.67
! Template reaction: Surface_Dissociation ! Flux pairs: SX(286), SX(56); SX(286), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(286)=O*(11)+SX(56) 4.500000e+20 0.188 7.075
877. X(1) + SX(288) ⇔ O*(11) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -117.54
S298 (cal/mol*K) = -26.92
G298 (kcal/mol) = -109.51
! Template reaction: Surface_Dissociation ! Flux pairs: SX(288), SX(56); SX(288), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(288)=O*(11)+SX(56) 2.250000e+20 0.188 7.075
878. H2O2X(191) + CHOX2(64) ⇔ OH*(12) + SX(56) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [HO-OH;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -106.85
S298 (cal/mol*K) = -13.56
G298 (kcal/mol) = -102.81
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CHOX2(64), SX(56); H2O2X(191), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [HO-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O2X(191)+CHOX2(64)=OH*(12)+SX(56) 8.140000e+24 -0.274 52.199
880. O*(11) + SX(315) ⇔ CO*(14) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -101.21
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -99.54
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(56); SX(315), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(315)=CO*(14)+SX(56) 5.296934e+21 -0.037 14.364
884. X(1) + SX(316) ⇔ CO*(14) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -51.48
S298 (cal/mol*K) = -25.99
G298 (kcal/mol) = -43.74
! Template reaction: Surface_Dissociation ! Flux pairs: SX(316), SX(56); SX(316), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(316)=CO*(14)+SX(56) 7.359755e+22 -0.106 6.489
885. X(1) + SX(317) ⇔ CO*(14) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -77.43
S298 (cal/mol*K) = -21.81
G298 (kcal/mol) = -70.93
! Template reaction: Surface_Dissociation ! Flux pairs: SX(317), SX(56); SX(317), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(317)=CO*(14)+SX(56) 1.460000e+24 -0.213 12.978
886. CO*(14) + SX(56) ⇔ X(1) + SX(266) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -50.5-16.5-5.2+0.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(650.437,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 155.46
S298 (cal/mol*K) = 11.17
G298 (kcal/mol) = 152.13
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(266); CO*(14), SX(266); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+SX(56)=X(1)+SX(266) 3.048000e+21 0.000 155.458
887. CO*(14) + SX(56) ⇔ X(1) + SX(267) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.4-10.9-1.5+3.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(544.155,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 130.06
S298 (cal/mol*K) = 33.79
G298 (kcal/mol) = 119.99
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(267); CO*(14), SX(267); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+SX(56)=X(1)+SX(267) 3.048000e+21 0.000 130.056
888. CO2*(15) + SX(56) ⇔ X(1) + SX(300) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+7.2+11.2+13.1
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(233.311,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 55.76
S298 (cal/mol*K) = 14.34
G298 (kcal/mol) = 51.49
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(300); CO2*(15), SX(300); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(56)=X(1)+SX(300) 6.250000e+24 -0.475 55.763
889. CO2*(15) + SX(56) ⇔ X(1) + SX(301) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9+5.2+9.8+12.1
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(271.739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 271.7 to 271.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.94
S298 (cal/mol*K) = 9.97
G298 (kcal/mol) = 61.97
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(301); CO2*(15), SX(301); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 271.7 to 271.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(56)=X(1)+SX(301) 6.250000e+24 -0.475 64.947
890. CO2*(15) + SX(56) ⇔ X(1) + SX(302) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.9+3.2+8.5+11.1
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(310.536,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 310.3 to 310.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.16
S298 (cal/mol*K) = 14.73
G298 (kcal/mol) = 69.77
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(302); CO2*(15), SX(302); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 310.3 to 310.5 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(56)=X(1)+SX(302) 6.250000e+24 -0.475 74.220
891. CO2*(15) + SX(56) ⇔ X(1) + SX(303) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.4-8.1+1.0+5.5
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(525.784,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 125.67
S298 (cal/mol*K) = 9.88
G298 (kcal/mol) = 122.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(303); CO2*(15), SX(303); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(56)=X(1)+SX(303) 6.250000e+24 -0.475 125.665
892. CO2*(15) + SX(56) ⇔ O*(11) + SX(318) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+9.7+12.0+13.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(132.296,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 31.62
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = 33.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(318); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(56)=O*(11)+SX(318) 3.690000e+20 0.000 31.620
893. CO2*(15) + SX(56) ⇔ CHOX2(64) + CHO3X(104) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.5+2.1+6.9+9.3
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(277.802,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 66.40
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = 67.06
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), CHO3X(104); CO2*(15), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(56)=CHOX2(64)+CHO3X(104) 3.690000e+20 0.000 66.396
894. CO2*(15) + SX(56) ⇔ CO3X2(278) + CH2OX(57) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.2-3.8+3.0+6.4
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(390.256,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 93.27
S298 (cal/mol*K) = 3.26
G298 (kcal/mol) = 92.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), CO3X2(278); CO2*(15), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(56)=CO3X2(278)+CH2OX(57) 3.690000e+20 0.000 93.273
896. CO2*(15) + SX(56) ⇔ O*(11) + SX(317) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-1.8+4.3+7.4
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(352.069,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 84.15
S298 (cal/mol*K) = 6.49
G298 (kcal/mol) = 82.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(317); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(56)=O*(11)+SX(317) 3.690000e+20 0.000 84.146
897. CO2*(15) + SX(56) ⇔ CHOX2(64) + CHO3X(105) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.7-16.1-5.2+0.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(624.879,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 149.35
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = 149.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), CHO3X(105); CO2*(15), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(56)=CHOX2(64)+CHO3X(105) 3.690000e+20 0.000 149.350
898. CO2*(15) + SX(56) ⇔ CO3X2(279) + CH2OX(57) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -54.9-19.2-7.2-1.3
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(683.853,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 163.44
S298 (cal/mol*K) = 6.95
G298 (kcal/mol) = 161.37
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), CO3X2(279); CO2*(15), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(56)=CO3X2(279)+CH2OX(57) 3.690000e+20 0.000 163.445
902. HCO*(16) + SX(56) ⇔ X(1) + SX(319) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.0-6.3+1.7+5.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(454.566,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 108.64
S298 (cal/mol*K) = 17.11
G298 (kcal/mol) = 103.54
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(319); HCO*(16), SX(319); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+SX(56)=X(1)+SX(319) 3.048000e+21 0.000 108.644
903. HCO*(16) + SX(56) ⇔ X(1) + SX(320) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.3-16.9-5.4+0.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(658.05,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 157.28
S298 (cal/mol*K) = 20.42
G298 (kcal/mol) = 151.19
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(320); HCO*(16), SX(320); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+SX(56)=X(1)+SX(320) 3.048000e+21 0.000 157.278
904. CHOX2(64) + SX(195) ⇔ HCOO*(17) + SX(56) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -124.99
S298 (cal/mol*K) = -13.91
G298 (kcal/mol) = -120.84
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(195), SX(56); CHOX2(64), HCOO*(17); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(195)=HCOO*(17)+SX(56) 4.070000e+24 -0.274 52.199
906. CHOX2(64) + SX(198) ⇔ COOH*(18) + SX(56) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -44.37
S298 (cal/mol*K) = -0.90
G298 (kcal/mol) = -44.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(198), SX(56); CHOX2(64), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(198)=COOH*(18)+SX(56) 2.810000e+24 -0.101 22.156
908. COOH*(18) + SX(56) ⇔ X(1) + SX(321) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.2-3.3+3.6+7.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(398.825,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 95.32
S298 (cal/mol*K) = 10.75
G298 (kcal/mol) = 92.12
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(321); COOH*(18), SX(321); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+SX(56)=X(1)+SX(321) 3.048000e+21 0.000 95.322
909. COOH*(18) + SX(56) ⇔ X(1) + SX(322) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.8-17.7-5.9-0.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(672.726,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 160.79
S298 (cal/mol*K) = 17.00
G298 (kcal/mol) = 155.72
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(322); COOH*(18), SX(322); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+SX(56)=X(1)+SX(322) 3.048000e+21 0.000 160.785
910. HCOOH*(19) + SX(56) ⇔ X(1) + SX(308) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.7+6.1+10.3+12.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(248.319,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 247.4 to 248.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.13
S298 (cal/mol*K) = 24.95
G298 (kcal/mol) = 51.69
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(308); HCOOH*(19), SX(308); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 247.4 to 248.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(56)=X(1)+SX(308) 3.125000e+24 -0.475 59.350
911. HCOOH*(19) + SX(56) ⇔ X(1) + SX(309) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.2+1.9+7.5+10.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(329.466,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 328.5 to 329.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.52
S298 (cal/mol*K) = 23.72
G298 (kcal/mol) = 71.45
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(309); HCOOH*(19), SX(309); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 328.5 to 329.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(56)=X(1)+SX(309) 3.125000e+24 -0.475 78.744 DUPLICATE
912. HCOOH*(19) + SX(56) ⇔ X(1) + SX(309) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.2+1.9+7.5+10.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(329.466,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 328.5 to 329.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.52
S298 (cal/mol*K) = 23.72
G298 (kcal/mol) = 71.45
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(309); HCOOH*(19), SX(309); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 328.5 to 329.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(56)=X(1)+SX(309) 3.125000e+24 -0.475 78.744 DUPLICATE
913. HCOOH*(19) + SX(56) ⇔ X(1) + SX(310) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.7-12.4-2.0+3.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(602.42,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 143.98
S298 (cal/mol*K) = 20.00
G298 (kcal/mol) = 138.02
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(310); HCOOH*(19), SX(310); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCOOH*(19)+SX(56)=X(1)+SX(310) 3.125000e+24 -0.475 143.982
914. HCOOH*(19) + SX(56) ⇔ O*(11) + SX(323) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.3+5.0+8.7+10.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(216.137,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 51.66
S298 (cal/mol*K) = 12.20
G298 (kcal/mol) = 48.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(323); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(56)=O*(11)+SX(323) 1.845000e+20 0.000 51.658
915. HCOOH*(19) + SX(56) ⇔ CHOX2(64) + SX(153) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.4-1.0+4.7+7.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(331.505,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 331.0 to 331.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.11
S298 (cal/mol*K) = 11.84
G298 (kcal/mol) = 75.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(153); HCOOH*(19), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 331.0 to 331.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(56)=CHOX2(64)+SX(153) 1.845000e+20 0.000 79.232
916. HCOOH*(19) + SX(56) ⇔ CH2OX(57) + SX(286) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.3-2.0+4.1+7.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(350.074,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 349.1 to 350.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 83.43
S298 (cal/mol*K) = 18.37
G298 (kcal/mol) = 77.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(286); HCOOH*(19), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 349.1 to 350.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(56)=CH2OX(57)+SX(286) 1.845000e+20 0.000 83.670
918. HCOOH*(19) + SX(56) ⇔ O*(11) + SX(324) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.4-3.1+3.4+6.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(370.298,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 88.50
S298 (cal/mol*K) = 14.11
G298 (kcal/mol) = 84.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(324); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(56)=O*(11)+SX(324) 1.845000e+20 0.000 88.503
919. HCOOH*(19) + SX(56) ⇔ CHOX2(64) + SX(154) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -50.0-16.9-5.8-0.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(634.296,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 151.60
S298 (cal/mol*K) = 11.41
G298 (kcal/mol) = 148.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(154); HCOOH*(19), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(56)=CHOX2(64)+SX(154) 1.845000e+20 0.000 151.600
920. HCOOH*(19) + SX(56) ⇔ CH2OX(57) + SX(288) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.8-16.8-5.8-0.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(632.435,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 151.16
S298 (cal/mol*K) = 17.97
G298 (kcal/mol) = 145.80
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(288); HCOOH*(19), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(56)=CH2OX(57)+SX(288) 1.845000e+20 0.000 151.156
921. HCOOH*(19) + SX(56) ⇔ HOCOXX(65) + CH3O2X(52) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.9-1.3+4.6+7.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(336.295,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 80.38
S298 (cal/mol*K) = 8.52
G298 (kcal/mol) = 77.84
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), CH3O2X(52); HCOOH*(19), HOCOXX(65); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(56)=HOCOXX(65)+CH3O2X(52) 1.845000e+20 0.000 80.376
922. CH2O*(20) + SX(56) ⇔ X(1) + SX(304) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+9.2+12.4+14.0
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(188.796,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 45.12
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = 44.23
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(304); CH2O*(20), SX(304); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(56)=X(1)+SX(304) 3.125000e+24 -0.475 45.123
923. CH2O*(20) + SX(56) ⇔ X(1) + SX(305) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+6.2+10.4+12.5
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(246.504,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 246.4 to 246.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.89
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = 58.18
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(305); CH2O*(20), SX(305); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 246.4 to 246.5 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(56)=X(1)+SX(305) 3.125000e+24 -0.475 58.916
924. CH2O*(20) + SX(56) ⇔ X(1) + SX(306) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+10.2+13.0+14.5
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(170.539,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 40.76
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = 40.48
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(306); CH2O*(20), SX(306); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(56)=X(1)+SX(306) 3.125000e+24 -0.475 40.760
925. CH2O*(20) + SX(56) ⇔ X(1) + SX(307) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-8.4+0.6+5.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(526.614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 125.86
S298 (cal/mol*K) = 3.18
G298 (kcal/mol) = 124.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(307); CH2O*(20), SX(307); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(56)=X(1)+SX(307) 3.125000e+24 -0.475 125.864
926. CH2O*(20) + SX(56) ⇔ O*(11) + SX(325) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+8.0+10.8+12.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(157.537,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 37.65
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = 38.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(325); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(56)=O*(11)+SX(325) 1.845000e+20 0.000 37.652
928. CH2O*(20) + SX(56) ⇔ CH2OX(57) + SX(290) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.7+1.8+6.6+9.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(277.661,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 66.36
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = 67.09
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(290); CH2O*(20), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(56)=CH2OX(57)+SX(290) 1.845000e+20 0.000 66.363
930. CH2O*(20) + SX(56) ⇔ O*(11) + SX(326) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+5.2+8.9+10.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(212.318,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 50.75
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = 50.43
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(326); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(56)=O*(11)+SX(326) 1.845000e+20 0.000 50.745
931. CH2O*(20) + SX(56) ⇔ CHOX2(64) + CH3O2X(51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -42.0-12.9-3.2+1.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(558.015,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 557.8 to 558.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 133.31
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = 136.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), CH3O2X(51); CH2O*(20), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 557.8 to 558.0 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(56)=CHOX2(64)+CH3O2X(51) 1.845000e+20 0.000 133.369
932. CH2O*(20) + SX(56) ⇔ CH2OX(57) + SX(292) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -41.9-12.8-3.1+1.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(556.626,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 555.9 to 556.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 132.86
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = 133.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(56), SX(292); CH2O*(20), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 555.9 to 556.6 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(56)=CH2OX(57)+SX(292) 1.845000e+20 0.000 133.037
934. CHOX2(64) + SX(200) ⇔ SX(56) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -122.09
S298 (cal/mol*K) = -34.00
G298 (kcal/mol) = -111.95
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(200), SX(56); CHOX2(64), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(200)=SX(56)+CH3O*(21) 4.070000e+24 -0.274 52.199
936. CHOX2(64) + SX(202) ⇔ SX(56) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -126.26
S298 (cal/mol*K) = -29.43
G298 (kcal/mol) = -117.49
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(202), CH3O2*(22); CHOX2(64), SX(56); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(202)=SX(56)+CH3O2*(22) 4.070000e+24 -0.274 52.199
937. HOCOXX(65) + SX(184) ⇔ SX(56) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -55.04
S298 (cal/mol*K) = -26.54
G298 (kcal/mol) = -47.13
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3O2*(22); HOCOXX(65), SX(56); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(184)=SX(56)+CH3O2*(22) 8.140000e+24 -0.274 52.199
938. O*(11) + SX(327) ⇔ COXX(63) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -105.71
S298 (cal/mol*K) = -11.02
G298 (kcal/mol) = -102.43
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(56); SX(327), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(327)=COXX(63)+SX(56) 5.296934e+21 -0.037 14.364
940. CO2X3(270) + CH2OX(57) ⇔ COXX(63) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.82
S298 (cal/mol*K) = -1.83
G298 (kcal/mol) = -17.27
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), SX(56); CO2X3(270), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(270)+CH2OX(57)=COXX(63)+SX(56) 2.780000e+21 0.101 4.541
942. X(1) + SX(328) ⇔ COXX(63) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -62.62
S298 (cal/mol*K) = -22.37
G298 (kcal/mol) = -55.96
! Template reaction: Surface_Dissociation ! Flux pairs: SX(328), SX(56); SX(328), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(328)=COXX(63)+SX(56) 7.359755e+22 -0.106 6.489
943. X(1) + SX(329) ⇔ COXX(63) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -70.80
S298 (cal/mol*K) = -14.03
G298 (kcal/mol) = -66.62
! Template reaction: Surface_Dissociation ! Flux pairs: SX(329), SX(56); SX(329), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(329)=COXX(63)+SX(56) 1.460000e+24 -0.213 12.978
944. CHOX2(64) ⇔ O*(11) + CHX(34) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+9.0+10.2+10.7
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(61.2347,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 61.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.67
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = 15.28
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CHOX2(64), O*(11); CHOX2(64), CHX(34); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 61.2 kJ/mol to match endothermicity of reaction. CHOX2(64)=O*(11)+CHX(34) 8.960000e+10 0.422 14.635
945. CO2(4) + CHOX2(64) ⇔ SX(330) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(187.584,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 44.83
S298 (cal/mol*K) = -23.59
G298 (kcal/mol) = 51.86
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(330); CHOX2(64), SX(330); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CHOX2(64)=SX(330) 1.000e-01 0.000 44.834 STICK
946. CO2(4) + CHOX2(64) ⇔ SX(331) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(371.71,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 371.2 to 371.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.73
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 96.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(331); CHOX2(64), SX(331); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 371.2 to 371.7 kJ/mol to match endothermicity of reaction. CO2(4)+CHOX2(64)=SX(331) 1.000e-01 0.000 88.841 STICK
947. CHOX2(64) + CH2O(6) ⇔ SX(332) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(105.661,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 25.25
S298 (cal/mol*K) = -27.46
G298 (kcal/mol) = 33.44
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(332); CHOX2(64), SX(332); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+CH2O(6)=SX(332) 5.000e-02 0.000 25.254 STICK
948. CHOX2(64) + CH2O(6) ⇔ SX(333) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(324.769,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 324.5 to 324.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.56
S298 (cal/mol*K) = -20.87
G298 (kcal/mol) = 83.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(333); CHOX2(64), SX(333); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 324.5 to 324.8 kJ/mol to match endothermicity of reaction. CHOX2(64)+CH2O(6)=SX(333) 5.000e-02 0.000 77.622 STICK
949. CHOX2(64) + HCOOH(7) ⇔ SX(319) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(187.539,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 44.82
S298 (cal/mol*K) = -19.78
G298 (kcal/mol) = 50.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(319); CHOX2(64), SX(319); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOH(7)=SX(319) 5.000e-02 0.000 44.823 STICK
950. CHOX2(64) + HCOOH(7) ⇔ SX(320) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(391.023,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 93.46
S298 (cal/mol*K) = -16.48
G298 (kcal/mol) = 98.37
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(320); CHOX2(64), SX(320); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOH(7)=SX(320) 5.000e-02 0.000 93.457 STICK
951. CHOX2(64) + HCOOCH3(9) ⇔ SX(334) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(190.93,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 45.63
S298 (cal/mol*K) = -21.77
G298 (kcal/mol) = 52.12
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(334); CHOX2(64), SX(334); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOCH3(9)=SX(334) 5.000e-02 0.000 45.633 STICK
952. CHOX2(64) + HCOOCH3(9) ⇔ SX(335) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(394.414,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 94.27
S298 (cal/mol*K) = -18.46
G298 (kcal/mol) = 99.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(335); CHOX2(64), SX(335); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(64)+HCOOCH3(9)=SX(335) 5.000e-02 0.000 94.267 STICK
954. O2X2(185) + CHX(34) ⇔ O*(11) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.86
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -63.89
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(34), CHOX2(64); O2X2(185), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(185)+CHX(34)=O*(11)+CHOX2(64) 8.800000e+22 0.101 10.134
955. SX(336) ⇔ O*(11) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+9.2+10.4+11.0
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(62.8973,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 62.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.31
S298 (cal/mol*K) = -4.12
G298 (kcal/mol) = 15.54
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(336), CHOX2(64); SX(336), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 62.9 kJ/mol to match endothermicity of reaction. SX(336)=O*(11)+CHOX2(64) 1.792000e+11 0.422 15.033
956. X(1) + SX(337) ⇔ O*(11) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -78.82
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -75.88
! Template reaction: Surface_Dissociation ! Flux pairs: SX(337), CHOX2(64); SX(337), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(337)=O*(11)+CHOX2(64) 2.250000e+20 0.188 7.075
959. O*(11) + SX(338) ⇔ CO*(14) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -79.60
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -78.49
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CHOX2(64); SX(338), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(338)=CO*(14)+CHOX2(64) 5.296934e+21 -0.037 14.364
961. SX(339) ⇔ CO*(14) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -48.06
S298 (cal/mol*K) = -8.74
G298 (kcal/mol) = -45.46
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(339), CHOX2(64); SX(339), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(339)=CO*(14)+CHOX2(64) 8.960000e+10 0.422 0.000
962. X(1) + SX(340) ⇔ CO*(14) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -56.86
S298 (cal/mol*K) = -20.45
G298 (kcal/mol) = -50.76
! Template reaction: Surface_Dissociation ! Flux pairs: SX(340), CHOX2(64); SX(340), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(340)=CO*(14)+CHOX2(64) 1.460000e+24 -0.213 12.978
963. CO*(14) + CHOX2(64) ⇔ X(1) + SX(281) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.8-2.6+4.1+7.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(385.267,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 92.08
S298 (cal/mol*K) = 20.48
G298 (kcal/mol) = 85.98
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(281); CO*(14), SX(281); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+CHOX2(64)=X(1)+SX(281) 3.048000e+21 0.000 92.081
964. CO2*(15) + CHOX2(64) ⇔ X(1) + SX(330) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+9.8+12.9+14.4
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(183.245,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 43.80
S298 (cal/mol*K) = -0.39
G298 (kcal/mol) = 43.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(330); CO2*(15), SX(330); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CHOX2(64)=X(1)+SX(330) 6.250000e+24 -0.475 43.797
965. CO2*(15) + CHOX2(64) ⇔ X(1) + SX(331) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.8+0.2+6.5+9.6
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(366.896,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 87.69
S298 (cal/mol*K) = -3.43
G298 (kcal/mol) = 88.71
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(331); CO2*(15), SX(331); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CHOX2(64)=X(1)+SX(331) 6.250000e+24 -0.475 87.690
966. CO2*(15) + CHOX2(64) ⇔ O*(11) + SX(341) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.6+13.1+14.2+14.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(66.8403,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 14.98
S298 (cal/mol*K) = -3.69
G298 (kcal/mol) = 16.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), SX(341); CHOX2(64), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=O*(11)+SX(341) 3.690000e+20 0.000 15.975
967. CO2*(15) + CHOX2(64) ⇔ CO3X2(278) + CHX(34) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+8.5+11.2+12.5
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(154.937,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 37.03
S298 (cal/mol*K) = -2.62
G298 (kcal/mol) = 37.81
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), CO3X2(278); CHOX2(64), CHX(34); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=CO3X2(278)+CHX(34) 3.690000e+20 0.000 37.031
968. CO2*(15) + CHOX2(64) ⇔ O*(11) + SX(340) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2+2.7+7.3+9.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(265.982,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 63.57
S298 (cal/mol*K) = 5.13
G298 (kcal/mol) = 62.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), SX(340); CHOX2(64), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=O*(11)+SX(340) 3.690000e+20 0.000 63.571
969. CO2*(15) + CHOX2(64) ⇔ CO3X2(279) + CHX(34) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.3-6.9+0.9+4.9
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(448.534,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 107.20
S298 (cal/mol*K) = 1.07
G298 (kcal/mol) = 106.88
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), CO3X2(279); CHOX2(64), CHX(34); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(64)=CO3X2(279)+CHX(34) 3.690000e+20 0.000 107.202
971. X(1) + SX(342) ⇔ HCO*(16) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.96
S298 (cal/mol*K) = 1.50
G298 (kcal/mol) = -11.41
! Template reaction: Surface_Dissociation ! Flux pairs: SX(342), HCO*(16); SX(342), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(342)=HCO*(16)+CHOX2(64) 7.359755e+22 -0.106 6.489
972. HCO*(16) + CHOX2(64) ⇔ X(1) + SX(343) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-9.1-0.2+4.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(508.21,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 121.47
S298 (cal/mol*K) = 5.86
G298 (kcal/mol) = 119.72
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(343); HCO*(16), SX(343); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+CHOX2(64)=X(1)+SX(343) 3.048000e+21 0.000 121.465
973. O*(11) + SX(342) ⇔ CHOX2(64) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -20.59
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = -19.31
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), HCOO*(17); SX(342), CHOX2(64); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(342)=CHOX2(64)+HCOO*(17) 5.296934e+21 -0.037 14.364
975. X(1) + SX(344) ⇔ CHOX2(64) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+10.6+13.6+15.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(170.327,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 168.9 to 170.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.37
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = 43.11
! Template reaction: Surface_Dissociation ! Flux pairs: SX(344), HCOO*(17); SX(344), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 168.9 to 170.3 kJ/mol to match endothermicity of reaction. X(1)+SX(344)=CHOX2(64)+HCOO*(17) 1.460000e+24 -0.213 40.709
977. X(1) + SX(345) ⇔ CHOX2(64) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.67
S298 (cal/mol*K) = 0.38
G298 (kcal/mol) = 0.56
! Template reaction: Surface_Dissociation ! Flux pairs: SX(345), COOH*(18); SX(345), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(345)=CHOX2(64)+COOH*(18) 7.359755e+22 -0.106 6.489
978. CHOX2(64) + COOH*(18) ⇔ X(1) + SX(346) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.2-9.4-0.4+4.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(513.838,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 122.81
S298 (cal/mol*K) = 3.69
G298 (kcal/mol) = 121.71
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(346); COOH*(18), SX(346); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CHOX2(64)+COOH*(18)=X(1)+SX(346) 3.048000e+21 0.000 122.810
979. CHOX2(64) + HCOOH*(19) ⇔ OH*(12) + SX(342) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.42
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = 31.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(342); CHOX2(64), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=OH*(12)+SX(342) 4.070000e+24 -0.274 52.199
982. CHOX2(64) + HCOOH*(19) ⇔ H*(10) + SX(345) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.21
S298 (cal/mol*K) = -1.69
G298 (kcal/mol) = 9.72
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(345); CHOX2(64), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=H*(10)+SX(345) 2.391307e+24 -0.188 37.177
983. CHOX2(64) + HCOOH*(19) ⇔ H*(10) + SX(344) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -33.96
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -33.41
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(344); CHOX2(64), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+HCOOH*(19)=H*(10)+SX(344) 2.391307e+24 -0.188 37.177
984. CHOX2(64) + HCOOH*(19) ⇔ X(1) + SX(319) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+6.5+10.6+12.7
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(240.048,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 57.37
S298 (cal/mol*K) = 13.36
G298 (kcal/mol) = 53.39
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(319); HCOOH*(19), SX(319); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CHOX2(64)+HCOOH*(19)=X(1)+SX(319) 3.125000e+24 -0.475 57.373
985. CHOX2(64) + HCOOH*(19) ⇔ X(1) + SX(320) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.1-4.1+3.5+7.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(443.532,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 106.01
S298 (cal/mol*K) = 16.66
G298 (kcal/mol) = 101.04
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(320); HCOOH*(19), SX(320); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CHOX2(64)+HCOOH*(19)=X(1)+SX(320) 3.125000e+24 -0.475 106.007
986. CHOX2(64) + HCOOH*(19) ⇔ O*(11) + SX(347) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+11.2+12.9+13.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(96.9899,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 23.18
S298 (cal/mol*K) = 6.99
G298 (kcal/mol) = 21.10
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(347); CHOX2(64), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=O*(11)+SX(347) 1.845000e+20 0.000 23.181
987. CHOX2(64) + HCOOH*(19) ⇔ CHX(34) + SX(286) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.3+12.3+13.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(113.758,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 27.19
S298 (cal/mol*K) = 12.49
G298 (kcal/mol) = 23.47
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(286); CHOX2(64), CHX(34); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=CHX(34)+SX(286) 1.845000e+20 0.000 27.189
988. CHOX2(64) + HCOOH*(19) ⇔ O*(11) + SX(348) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2+1.5+6.5+8.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(281.827,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.36
S298 (cal/mol*K) = 12.14
G298 (kcal/mol) = 63.74
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(348); CHOX2(64), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=O*(11)+SX(348) 1.845000e+20 0.000 67.358
989. CHOX2(64) + HCOOH*(19) ⇔ CHX(34) + SX(288) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.2-4.5+2.4+5.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(397.116,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 94.91
S298 (cal/mol*K) = 12.08
G298 (kcal/mol) = 91.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(288); CHOX2(64), CHX(34); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=CHX(34)+SX(288) 1.845000e+20 0.000 94.913
990. CHOX2(64) + HCOOH*(19) ⇔ COXX(63) + CH3O2X(52) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.4+13.3+14.3+14.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(56.2442,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.95
S298 (cal/mol*K) = 3.85
G298 (kcal/mol) = 7.80
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); CHOX2(64), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+HCOOH*(19)=COXX(63)+CH3O2X(52) 1.845000e+20 0.000 13.443
992. CHOX2(64) + CH2O*(20) ⇔ H*(10) + SX(342) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.51
S298 (cal/mol*K) = -16.44
G298 (kcal/mol) = 10.41
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(342); CHOX2(64), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH2O*(20)=H*(10)+SX(342) 4.782614e+24 -0.188 37.177
993. CHOX2(64) + CH2O*(20) ⇔ X(1) + SX(332) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+10.8+13.5+14.8
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(157.913,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 37.74
S298 (cal/mol*K) = -7.99
G298 (kcal/mol) = 40.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(332); CH2O*(20), SX(332); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CHOX2(64)+CH2O*(20)=X(1)+SX(332) 3.125000e+24 -0.475 37.742
994. CHOX2(64) + CH2O*(20) ⇔ X(1) + SX(333) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.1-0.6+5.9+9.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(376.774,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 90.05
S298 (cal/mol*K) = -1.41
G298 (kcal/mol) = 90.47
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(333); CH2O*(20), SX(333); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CHOX2(64)+CH2O*(20)=X(1)+SX(333) 3.125000e+24 -0.475 90.051
995. CHOX2(64) + CH2O*(20) ⇔ O*(11) + SX(349) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+13.2+14.2+14.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(59.2127,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.64
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = 13.63
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(349); CHOX2(64), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=O*(11)+SX(349) 1.845000e+20 0.000 14.152
996. CHOX2(64) + CH2O*(20) ⇔ CHX(34) + SX(290) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+13.2+14.2+14.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(58.3076,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.12
S298 (cal/mol*K) = -8.33
G298 (kcal/mol) = 12.60
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(290); CHOX2(64), CHX(34); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=CHX(34)+SX(290) 1.845000e+20 0.000 13.936
997. CHOX2(64) + CH2O*(20) ⇔ O*(11) + SX(350) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.8+11.9+13.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(124.498,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 29.76
S298 (cal/mol*K) = -11.04
G298 (kcal/mol) = 33.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(350); CHOX2(64), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=O*(11)+SX(350) 1.845000e+20 0.000 29.756
998. CHOX2(64) + CH2O*(20) ⇔ CHX(34) + SX(292) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.2-0.5+5.1+7.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(320.585,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 76.62
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = 79.12
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), SX(292); CHOX2(64), CHX(34); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+CH2O*(20)=CHX(34)+SX(292) 1.845000e+20 0.000 76.622
1003. CHOX2(64) + CH3O2*(22) ⇔ O*(11) + SX(352) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.17
S298 (cal/mol*K) = -7.76
G298 (kcal/mol) = -4.86
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2*(22), O*(11); CHOX2(64), SX(352); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+CH3O2*(22)=O*(11)+SX(352) 1.390000e+21 0.101 4.541
1004. COXX(63) + SX(184) ⇔ CHOX2(64) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.39
S298 (cal/mol*K) = -21.87
G298 (kcal/mol) = 22.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3O2*(22); COXX(63), CHOX2(64); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(184)=CHOX2(64)+CH3O2*(22) 8.140000e+24 -0.274 52.199
1006. X(1) + SX(353) ⇔ CHOX2(64) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2+6.1+10.6+12.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(256.654,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 61.34
S298 (cal/mol*K) = 9.48
G298 (kcal/mol) = 58.52
! Template reaction: Surface_Dissociation ! Flux pairs: SX(353), CH3O2*(22); SX(353), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(353)=CHOX2(64)+CH3O2*(22) 1.460000e+24 -0.213 61.342
1011. CHOX2(64) + CH3OH*(23) ⇔ H*(10) + SX(352) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.53
S298 (cal/mol*K) = -7.77
G298 (kcal/mol) = 2.84
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(352); CHOX2(64), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+CH3OH*(23)=H*(10)+SX(352) 7.173922e+24 -0.188 37.177
1014. O*(11) + SX(354) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -84.10
S298 (cal/mol*K) = -9.14
G298 (kcal/mol) = -81.38
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CHOX2(64); SX(354), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(354)=COXX(63)+CHOX2(64) 5.296934e+21 -0.037 14.364
1015. COXX(63) + CHOX2(64) ⇔ CO2X3(270) + CHX(34) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.42
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -37.22
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), CHX(34); COXX(63), CO2X3(270); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction COXX(63)+CHOX2(64)=CO2X3(270)+CHX(34) 4.400000e+22 0.101 10.134
1016. O*(11) + SX(355) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -143.17
S298 (cal/mol*K) = -11.33
G298 (kcal/mol) = -139.79
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), COXX(63); SX(355), CHOX2(64); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(355)=COXX(63)+CHOX2(64) 5.296934e+21 -0.037 14.364
1017. CX(33) + SX(336) ⇔ COXX(63) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -44.03
S298 (cal/mol*K) = -5.25
G298 (kcal/mol) = -42.47
! Template reaction: Surface_Abstraction ! Flux pairs: CX(33), COXX(63); SX(336), CHOX2(64); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(33)+SX(336)=COXX(63)+CHOX2(64) 4.860000e+21 -0.312 28.418
1018. SX(356) ⇔ COXX(63) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -25.08
S298 (cal/mol*K) = -14.14
G298 (kcal/mol) = -20.87
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(356), CHOX2(64); SX(356), COXX(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(356)=COXX(63)+CHOX2(64) 8.960000e+10 0.422 0.000
1019. X(1) + SX(357) ⇔ COXX(63) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -50.23
S298 (cal/mol*K) = -12.67
G298 (kcal/mol) = -46.45
! Template reaction: Surface_Dissociation ! Flux pairs: SX(357), CHOX2(64); SX(357), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(357)=COXX(63)+CHOX2(64) 1.460000e+24 -0.213 12.978
1020. X(1) + SX(358) ⇔ COXX(63) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -16.64
S298 (cal/mol*K) = -7.98
G298 (kcal/mol) = -14.26
! Template reaction: Surface_Dissociation ! Flux pairs: SX(358), COXX(63); SX(358), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(358)=COXX(63)+CHOX2(64) 1.460000e+24 -0.213 12.978
1021. O*(11) + SX(359) ⇔ CHOX2(64) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -74.17
S298 (cal/mol*K) = -9.27
G298 (kcal/mol) = -71.41
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(56); SX(359), CHOX2(64); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(359)=CHOX2(64)+SX(56) 5.296934e+21 -0.037 14.364
1022. SX(336) + CH2OX(57) ⇔ CHOX2(64) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -56.60
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = -54.23
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), SX(56); SX(336), CHOX2(64); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(336)+CH2OX(57)=CHOX2(64)+SX(56) 2.780000e+21 0.101 4.541
1024. X(1) + SX(360) ⇔ CHOX2(64) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -43.20
S298 (cal/mol*K) = -21.72
G298 (kcal/mol) = -36.73
! Template reaction: Surface_Dissociation ! Flux pairs: SX(360), SX(56); SX(360), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(360)=CHOX2(64)+SX(56) 7.359755e+22 -0.106 6.489
1025. X(1) + SX(361) ⇔ CHOX2(64) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 1.11
S298 (cal/mol*K) = -11.09
G298 (kcal/mol) = 4.42
! Template reaction: Surface_Dissociation ! Flux pairs: SX(361), SX(56); SX(361), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(361)=CHOX2(64)+SX(56) 1.460000e+24 -0.213 12.978
1026. O*(11) + SX(362) ⇔ CHOX2(64) + CHOX2(64) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.43
S298 (cal/mol*K) = -9.07
G298 (kcal/mol) = -52.73
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CHOX2(64); SX(362), CHOX2(64); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(362)=CHOX2(64)+CHOX2(64) 5.296934e+21 -0.037 14.364
1027. CHOX2(64) + CHOX2(64) ⇔ CHX(34) + SX(336) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = 0.36
S298 (cal/mol*K) = 2.07
G298 (kcal/mol) = -0.26
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), CHX(34); CHOX2(64), SX(336); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHOX2(64)+CHOX2(64)=CHX(34)+SX(336) 1.390000e+21 0.101 4.541
1029. SX(363) ⇔ CHOX2(64) + CHOX2(64) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -13.37
S298 (cal/mol*K) = -13.33
G298 (kcal/mol) = -9.40
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(363), CHOX2(64); SX(363), CHOX2(64); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(363)=CHOX2(64)+CHOX2(64) 8.960000e+10 0.422 0.000
1030. X(1) + SX(364) ⇔ CHOX2(64) + CHOX2(64) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+14.5+16.1+16.9
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(96.7714,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 94.3 to 96.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.55
S298 (cal/mol*K) = -7.98
G298 (kcal/mol) = 24.93
! Template reaction: Surface_Dissociation ! Flux pairs: SX(364), CHOX2(64); SX(364), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 94.3 to 96.8 kJ/mol to match endothermicity of reaction. X(1)+SX(364)=CHOX2(64)+CHOX2(64) 1.460000e+24 -0.213 23.129
1031. X(1) + CH2OH(44) ⇔ CH3OX(49) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -52.47
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -40.03
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH2OH(44), CH3OX(49); X(1), CH3OX(49); ! Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single X(1)+CH2OH(44)=CH3OX(49) 8.500e-01 0.000 0.000 STICK
1032. X(1) + CH3OX(49) ⇔ OH*(12) + CH2X(36) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+11.1+13.9+15.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(160.901,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-OH;VacantSite Exact match found for rate rule [C-OH;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 38.46
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = 39.33
! Template reaction: Surface_Dissociation ! Flux pairs: CH3OX(49), CH2X(36); CH3OX(49), OH*(12); ! From training reaction 4 used for C-OH;VacantSite ! Exact match found for rate rule [C-OH;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH3OX(49)=OH*(12)+CH2X(36) 1.460000e+24 -0.213 38.456
1033. X(1) + CH3OX(49) ⇔ H*(10) + CH2OX(57) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+12.0+13.9+14.9
SurfaceArrhenius(A=(7.42e+17,'m^2/(mol*s)'), n=0, Ea=(113.329,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation Ea raised from 0.0 to 113.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.12
S298 (cal/mol*K) = -1.30
G298 (kcal/mol) = 27.50
! Template reaction: Surface_Dissociation ! Flux pairs: CH3OX(49), CH2OX(57); CH3OX(49), H*(10); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 113.3 kJ/mol to match endothermicity of reaction. X(1)+CH3OX(49)=H*(10)+CH2OX(57) 7.420000e+21 0.000 27.086
1034. CO2(4) + CH3OX(49) ⇔ SX(217) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.35
S298 (cal/mol*K) = -24.02
G298 (kcal/mol) = 23.51
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(217); CH3OX(49), SX(217); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3OX(49)=SX(217) 1.000e-01 0.000 17.462 STICK
1035. CO2(4) + CH3OX(49) ⇔ SX(214) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(137.868,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 136.2 to 137.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.55
S298 (cal/mol*K) = -26.47
G298 (kcal/mol) = 40.44
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(214); CH3OX(49), SX(214); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 136.2 to 137.9 kJ/mol to match endothermicity of reaction. CO2(4)+CH3OX(49)=SX(214) 1.000e-01 0.000 32.951 STICK
1036. CH2O(6) + CH3OX(49) ⇔ SX(251) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -4.60
S298 (cal/mol*K) = -37.83
G298 (kcal/mol) = 6.67
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(251); CH3OX(49), SX(251); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3OX(49)=SX(251) 5.000e-02 0.000 17.462 STICK
1037. CH2O(6) + CH3OX(49) ⇔ SX(252) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -12.53
S298 (cal/mol*K) = -35.37
G298 (kcal/mol) = -1.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(252); CH3OX(49), SX(252); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3OX(49)=SX(252) 5.000e-02 0.000 17.462 STICK
1038. HCOOH(7) + CH3OX(49) ⇔ SX(247) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.99
S298 (cal/mol*K) = -20.80
G298 (kcal/mol) = 13.19
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(247); CH3OX(49), SX(247); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3OX(49)=SX(247) 5.000e-02 0.000 17.462 STICK
1039. HCOOH(7) + CH3OX(49) ⇔ SX(248) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(97.5716,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 23.32
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = 31.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(248); CH3OX(49), SX(248); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3OX(49)=SX(248) 5.000e-02 0.000 23.320 STICK
1040. CH3OX(49) + HCOOCH3(9) ⇔ SX(365) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.81
S298 (cal/mol*K) = -22.79
G298 (kcal/mol) = 14.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(365); CH3OX(49), SX(365); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3OX(49)+HCOOCH3(9)=SX(365) 5.000e-02 0.000 17.462 STICK
1041. CH3OX(49) + HCOOCH3(9) ⇔ SX(366) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(100.962,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 24.13
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = 32.89
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(366); CH3OX(49), SX(366); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3OX(49)+HCOOCH3(9)=SX(366) 5.000e-02 0.000 24.131 STICK
1042. H2O*(13) + CH2X(36) ⇔ H*(10) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.83
S298 (cal/mol*K) = -9.88
G298 (kcal/mol) = -16.88
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2X(36), CH3OX(49); H2O*(13), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CH2X(36)=H*(10)+CH3OX(49) 4.782614e+24 -0.188 37.177
1043. H2X(53) + CH2OX(57) ⇔ H*(10) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -30.16
S298 (cal/mol*K) = -20.04
G298 (kcal/mol) = -24.19
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(57), CH3OX(49); H2X(53), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(53)+CH2OX(57)=H*(10)+CH3OX(49) 4.782614e+24 -0.188 37.177
1044. HO2X(187) + CH2X(36) ⇔ O*(11) + CH3OX(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -88.55
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -87.54
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH3OX(49); HO2X(187), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(187)+CH2X(36)=O*(11)+CH3OX(49) 1.390000e+21 0.101 4.541
1045. OH*(12) + CH2OX(57) ⇔ O*(11) + CH3OX(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 24 used for C=*;*OH Exact match found for rate rule [C=*;*OH] Euclidian distance = 0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.54
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -29.61
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), CH3OX(49); OH*(12), O*(11); ! From training reaction 24 used for C=*;*OH ! Exact match found for rate rule [C=*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction OH*(12)+CH2OX(57)=O*(11)+CH3OX(49) 1.390000e+21 0.101 4.541
1046. H2O2X(191) + CH2X(36) ⇔ OH*(12) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [HO-OH;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -74.57
S298 (cal/mol*K) = -7.71
G298 (kcal/mol) = -72.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2X(36), CH3OX(49); H2O2X(191), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [HO-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O2X(191)+CH2X(36)=OH*(12)+CH3OX(49) 8.140000e+24 -0.274 52.199
1047. H2O*(13) + CH2OX(57) ⇔ OH*(12) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.49
S298 (cal/mol*K) = -11.51
G298 (kcal/mol) = -5.06
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(57), CH3OX(49); H2O*(13), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CH2OX(57)=OH*(12)+CH3OX(49) 8.140000e+24 -0.274 52.199
1048. X(1) + X(1) + CH4O2(183) ⇔ OH*(12) + CH3OX(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.59
S298 (cal/mol*K) = -38.12
G298 (kcal/mol) = 5.77
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(183), CH3OX(49); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O2(183)=OH*(12)+CH3OX(49) 1.500e-02 0.000 1.195 STICK
1049. X(1) + SX(184) ⇔ OH*(12) + CH3OX(49) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.6+15.8+16.4
SurfaceArrhenius(A=(1.08403e+18,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -3.19
S298 (cal/mol*K) = -31.20
G298 (kcal/mol) = 6.11
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(184), CH3OX(49); SX(184), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(184)=OH*(12)+CH3OX(49) 1.084031e+22 0.043 16.108
1050. H*(10) + SX(184) ⇔ H2O*(13) + CH3OX(49) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -45.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.81
S298 (cal/mol*K) = -18.39
G298 (kcal/mol) = -16.33
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(184), CH3OX(49); H*(10), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -45.6 to 0.0 kJ/mol. H*(10)+SX(184)=H2O*(13)+CH3OX(49) 2.000000e+17 0.000 0.000
1051. COOH*(18) + CH2X(36) ⇔ CO*(14) + CH3OX(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.14
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = -32.20
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH3OX(49); COOH*(18), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction COOH*(18)+CH2X(36)=CO*(14)+CH3OX(49) 1.390000e+21 0.101 4.541
1052. HCO*(16) + CH2OX(57) ⇔ CO*(14) + CH3OX(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -31.38
S298 (cal/mol*K) = -5.26
G298 (kcal/mol) = -29.81
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), CH3OX(49); HCO*(16), CO*(14); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+CH2OX(57)=CO*(14)+CH3OX(49) 1.390000e+21 0.101 4.541
1054. CO*(14) + CH3OX(49) ⇔ X(1) + SX(367) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.6-6.1+1.8+5.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(450.672,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 107.71
S298 (cal/mol*K) = -33.03
G298 (kcal/mol) = 117.56
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(49), SX(367); CO*(14), SX(367); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+CH3OX(49)=X(1)+SX(367) 3.048000e+21 0.000 107.713
1055. CO2*(15) + CH3OX(49) ⇔ X(1) + SX(217) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 15.32
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = 15.56
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(49), SX(217); CO2*(15), SX(217); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3OX(49)=X(1)+SX(217) 6.250000e+24 -0.475 28.011
1056. CO2*(15) + CH3OX(49) ⇔ X(1) + SX(214) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+12.5+14.7+15.8
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(131.852,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 31.51
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = 32.49
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(49), SX(214); CO2*(15), SX(214); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3OX(49)=X(1)+SX(214) 6.250000e+24 -0.475 31.513
1057. CO2*(15) + CH3OX(49) ⇔ CHO3X(104) + CH2X(36) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+9.1+11.6+12.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(142.757,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 34.12
S298 (cal/mol*K) = -8.08
G298 (kcal/mol) = 36.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), CHO3X(104); CH3OX(49), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3OX(49)=CHO3X(104)+CH2X(36) 3.690000e+20 0.000 34.120
1058. CO2*(15) + CH3OX(49) ⇔ HCOO*(17) + CH2OX(57) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.6+12.7+13.8
SurfaceArrhenius(A=(7.38e+16,'m^2/(mol*s)'), n=0, Ea=(119.222,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 119.1 to 119.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.46
S298 (cal/mol*K) = -15.85
G298 (kcal/mol) = 33.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), HCOO*(17); CH3OX(49), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 119.1 to 119.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OX(49)=HCOO*(17)+CH2OX(57) 7.380000e+20 0.000 28.495
1059. CO2*(15) + CH3OX(49) ⇔ CHO3X(105) + CH2X(36) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.6-9.0-0.5+3.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(489.834,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 117.07
S298 (cal/mol*K) = -6.08
G298 (kcal/mol) = 118.89
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), CHO3X(105); CH3OX(49), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3OX(49)=CHO3X(105)+CH2X(36) 3.690000e+20 0.000 117.073
1060. CO2*(15) + CH3OX(49) ⇔ COOH*(18) + CH2OX(57) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.8+12.2+13.4
SurfaceArrhenius(A=(7.38e+16,'m^2/(mol*s)'), n=0, Ea=(134.514,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] Euclidian distance = 4.47213595499958 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 133.6 to 134.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.93
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = 33.76
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), COOH*(18); CH3OX(49), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] ! Euclidian distance = 4.47213595499958 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 133.6 to 134.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OX(49)=COOH*(18)+CH2OX(57) 7.380000e+20 0.000 32.150
1061. CH2X(36) + HCOOH*(19) ⇔ HCO*(16) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.99
S298 (cal/mol*K) = 2.10
G298 (kcal/mol) = -19.62
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), CH3OX(49); CH2X(36), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CH2X(36)+HCOOH*(19)=HCO*(16)+CH3OX(49) 1.405000e+24 -0.101 22.156
1062. CH2O*(20) + CH2OX(57) ⇔ HCO*(16) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -32.57
S298 (cal/mol*K) = -13.64
G298 (kcal/mol) = -28.51
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(57), CH3OX(49); CH2O*(20), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O*(20)+CH2OX(57)=HCO*(16)+CH3OX(49) 2.810000e+24 -0.101 22.156
1063. X(1) + X(1) + C2H4O2(75) ⇔ HCO*(16) + CH3OX(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -21.99
S298 (cal/mol*K) = -35.51
G298 (kcal/mol) = -11.41
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(75), CH3OX(49); X(1), HCO*(16); X(1), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O2(75)=HCO*(16)+CH3OX(49) 1.500e-02 0.000 1.195 STICK
1064. HCO*(16) + CH3OX(49) ⇔ X(1) + SX(368) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4+3.1+7.9+10.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(276.127,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 66.00
S298 (cal/mol*K) = -0.88
G298 (kcal/mol) = 66.26
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(49), SX(368); HCO*(16), SX(368); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+CH3OX(49)=X(1)+SX(368) 3.048000e+21 0.000 65.996
1065. X(1) + SX(227) ⇔ HCO*(16) + CH3OX(49) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -10.90
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = -8.91
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(227), CH3OX(49); SX(227), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(227)=HCO*(16)+CH3OX(49) 5.420154e+21 0.043 16.108
1066. CH2X(36) + SX(195) ⇔ HCOO*(17) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -92.71
S298 (cal/mol*K) = -8.06
G298 (kcal/mol) = -90.31
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(195), HCOO*(17); CH2X(36), CH3OX(49); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(36)+SX(195)=HCOO*(17)+CH3OX(49) 4.070000e+24 -0.274 52.199
1067. CH2OX(57) + HCOOH*(19) ⇔ HCOO*(17) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.70
S298 (cal/mol*K) = -9.73
G298 (kcal/mol) = -17.80
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), HCOO*(17); CH2OX(57), CH3OX(49); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2OX(57)+HCOOH*(19)=HCOO*(17)+CH3OX(49) 4.070000e+24 -0.274 52.199
1068. O*(11) + SX(227) ⇔ HCOO*(17) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.53
S298 (cal/mol*K) = -12.46
G298 (kcal/mol) = -16.81
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(227), HCOO*(17); O*(11), CH3OX(49); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(227)=HCOO*(17)+CH3OX(49) 1.405000e+24 -0.101 22.156
1069. X(1) + X(1) + C2H4O3(95) ⇔ HCOO*(17) + CH3OX(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -19.70
S298 (cal/mol*K) = -44.01
G298 (kcal/mol) = -6.59
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(95), HCOO*(17); X(1), CH3OX(49); X(1), CH3OX(49); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O3(95)=HCOO*(17)+CH3OX(49) 7.500e-03 0.000 1.195 STICK
1070. X(1) + SX(229) ⇔ HCOO*(17) + CH3OX(49) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -17.30
S298 (cal/mol*K) = -37.09
G298 (kcal/mol) = -6.25
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(229), CH3OX(49); SX(229), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(229)=HCOO*(17)+CH3OX(49) 5.420154e+21 0.043 16.108
1071. CH2X(36) + SX(198) ⇔ COOH*(18) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.09
S298 (cal/mol*K) = 4.96
G298 (kcal/mol) = -13.57
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(198), COOH*(18); CH2X(36), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(36)+SX(198)=COOH*(18)+CH3OX(49) 2.810000e+24 -0.101 22.156
1072. CH2OX(57) + HCOOH*(19) ⇔ COOH*(18) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.23
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -17.23
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), COOH*(18); CH2OX(57), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2OX(57)+HCOOH*(19)=COOH*(18)+CH3OX(49) 1.405000e+24 -0.101 22.156
1073. CO*(14) + SX(184) ⇔ COOH*(18) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.51
S298 (cal/mol*K) = -25.13
G298 (kcal/mol) = -1.02
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), COOH*(18); CO*(14), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(184)=COOH*(18)+CH3OX(49) 2.810000e+24 -0.101 22.156
1074. X(1) + X(1) + C2H4O3(96) ⇔ COOH*(18) + CH3OX(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -10.14
S298 (cal/mol*K) = -37.34
G298 (kcal/mol) = 0.99
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(96), COOH*(18); X(1), CH3OX(49); X(1), CH3OX(49); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O3(96)=COOH*(18)+CH3OX(49) 1.500e-02 0.000 1.195 STICK
1075. COOH*(18) + CH3OX(49) ⇔ X(1) + SX(369) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.5+6.0+9.8+11.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(220.387,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 52.67
S298 (cal/mol*K) = -7.25
G298 (kcal/mol) = 54.83
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(49), SX(369); COOH*(18), SX(369); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+CH3OX(49)=X(1)+SX(369) 3.048000e+21 0.000 52.674
1076. X(1) + SX(242) ⇔ COOH*(18) + CH3OX(49) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 0.95
S298 (cal/mol*K) = -8.51
G298 (kcal/mol) = 3.48
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(242), CH3OX(49); SX(242), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(242)=COOH*(18)+CH3OX(49) 5.420154e+21 0.043 16.108
1077. OH*(12) + SX(227) ⇔ HCOOH*(19) + CH3OX(49) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -63.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -30.36
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -28.62
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), HCOOH*(19); OH*(12), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -63.5 to 0.0 kJ/mol. OH*(12)+SX(227)=HCOOH*(19)+CH3OX(49) 1.000000e+17 0.000 0.000
1078. HCO*(16) + SX(184) ⇔ HCOOH*(19) + CH3OX(49) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -47.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.65
S298 (cal/mol*K) = -30.38
G298 (kcal/mol) = -13.60
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(184), HCOOH*(19); HCO*(16), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -47.4 to 0.0 kJ/mol. HCO*(16)+SX(184)=HCOOH*(19)+CH3OX(49) 2.000000e+17 0.000 0.000
1079. H*(10) + SX(242) ⇔ HCOOH*(19) + CH3OX(49) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -18.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.94
S298 (cal/mol*K) = -7.20
G298 (kcal/mol) = -6.79
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(242), HCOOH*(19); H*(10), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -18.7 to 0.0 kJ/mol. H*(10)+SX(242)=HCOOH*(19)+CH3OX(49) 1.000000e+17 0.000 0.000
1080. H*(10) + SX(229) ⇔ HCOOH*(19) + CH3OX(49) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -49.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -23.72
S298 (cal/mol*K) = -26.07
G298 (kcal/mol) = -15.95
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(229), HCOOH*(19); H*(10), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -49.6 to 0.0 kJ/mol. H*(10)+SX(229)=HCOOH*(19)+CH3OX(49) 1.000000e+17 0.000 0.000
1081. HCOOH*(19) + CH3OX(49) ⇔ X(1) + SX(247) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.54
S298 (cal/mol*K) = 12.34
G298 (kcal/mol) = 15.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(49), SX(247); HCOOH*(19), SX(247); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3OX(49)=X(1)+SX(247) 3.125000e+24 -0.475 28.011
1082. HCOOH*(19) + CH3OX(49) ⇔ X(1) + SX(248) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+11.2+13.8+15.0
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(150.081,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 35.87
S298 (cal/mol*K) = 5.72
G298 (kcal/mol) = 34.16
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(49), SX(248); HCOOH*(19), SX(248); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3OX(49)=X(1)+SX(248) 3.125000e+24 -0.475 35.870
1083. HCOOH*(19) + CH3OX(49) ⇔ CH2X(36) + SX(153) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+6.0+9.4+11.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(195.96,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 46.84
S298 (cal/mol*K) = 5.99
G298 (kcal/mol) = 45.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(153); CH3OX(49), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3OX(49)=CH2X(36)+SX(153) 1.845000e+20 0.000 46.836
1084. HCOOH*(19) + CH3OX(49) ⇔ CH2OX(57) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+7.6+10.6+12.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(172.455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 41.22
S298 (cal/mol*K) = 1.86
G298 (kcal/mol) = 40.66
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), CH3O2*(22); CH3OX(49), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3OX(49)=CH2OX(57)+CH3O2*(22) 3.690000e+20 0.000 41.218
1085. HCOOH*(19) + CH3OX(49) ⇔ CH2X(36) + SX(154) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.9-9.8-1.1+3.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(499.251,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 119.32
S298 (cal/mol*K) = 5.55
G298 (kcal/mol) = 117.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(154); CH3OX(49), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3OX(49)=CH2X(36)+SX(154) 1.845000e+20 0.000 119.324
1086. HCOOH*(19) + CH3OX(49) ⇔ CH2OX(57) + CH3O2X(52) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+5.3+9.1+10.9
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(215.319,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 51.46
S298 (cal/mol*K) = 5.49
G298 (kcal/mol) = 49.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); CH3OX(49), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3OX(49)=CH2OX(57)+CH3O2X(52) 3.690000e+20 0.000 51.462
1087. H*(10) + SX(227) ⇔ CH2O*(20) + CH3OX(49) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.44
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = -7.91
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), CH3OX(49); H*(10), CH2O*(20); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.4 to 0.0 kJ/mol. H*(10)+SX(227)=CH2O*(20)+CH3OX(49) 1.000000e+17 0.000 0.000
1088. CH2O*(20) + CH3OX(49) ⇔ X(1) + SX(251) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.89
S298 (cal/mol*K) = -18.37
G298 (kcal/mol) = 13.36
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(49), SX(251); CH2O*(20), SX(251); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3OX(49)=X(1)+SX(251) 3.125000e+24 -0.475 28.011
1089. CH2O*(20) + CH3OX(49) ⇔ X(1) + SX(252) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -0.05
S298 (cal/mol*K) = -15.91
G298 (kcal/mol) = 4.70
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(49), SX(252); CH2O*(20), SX(252); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3OX(49)=X(1)+SX(252) 3.125000e+24 -0.475 28.011
1090. CH2O*(20) + CH3OX(49) ⇔ CH2X(36) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+10.2+12.2+13.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(115.642,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 27.64
S298 (cal/mol*K) = -13.88
G298 (kcal/mol) = 31.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3OX(49), CH3O2*(22); CH2O*(20), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3OX(49)=CH2X(36)+CH3O2*(22) 1.845000e+20 0.000 27.639
1091. CH2O*(20) + CH3OX(49) ⇔ CH2OX(57) + CH3O*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+10.9+12.8+13.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(108.315,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 108.0 to 108.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.80
S298 (cal/mol*K) = -18.87
G298 (kcal/mol) = 31.43
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3OX(49), CH3O*(21); CH2O*(20), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 108.0 to 108.3 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3OX(49)=CH2OX(57)+CH3O*(21) 3.690000e+20 0.000 25.888
1092. CH2O*(20) + CH3OX(49) ⇔ CH2X(36) + CH3O2X(51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.9-5.8+1.5+5.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(422.72,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 101.03
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = 105.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3OX(49), CH3O2X(51); CH2O*(20), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3OX(49)=CH2X(36)+CH3O2X(51) 1.845000e+20 0.000 101.032
1093. CH2O*(20) + CH3OX(49) ⇔ CH2OX(57) + CH3OX(49) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+13.3+14.4+15.0
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(61.8223,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 12.12
S298 (cal/mol*K) = -18.65
G298 (kcal/mol) = 17.68
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH3OX(49), CH3OX(49); CH2O*(20), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3OX(49)=CH2OX(57)+CH3OX(49) 3.690000e+20 0.000 14.776
1094. CH2X(36) + SX(200) ⇔ CH3O*(21) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -89.81
S298 (cal/mol*K) = -28.14
G298 (kcal/mol) = -81.42
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(200), CH3OX(49); CH2X(36), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(36)+SX(200)=CH3O*(21)+CH3OX(49) 4.070000e+24 -0.274 52.199
1095. CH2OX(57) + CH3OH*(23) ⇔ CH3O*(21) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -13.34
S298 (cal/mol*K) = -9.75
G298 (kcal/mol) = -10.43
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), CH3OX(49); CH2OX(57), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2OX(57)+CH3OH*(23)=CH3O*(21)+CH3OX(49) 4.070000e+24 -0.274 52.199
1096. O*(11) + SX(370) ⇔ CH3O*(21) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 11.29
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = 13.86
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), CH3OX(49); O*(11), CH3O*(21); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(370)=CH3O*(21)+CH3OX(49) 1.405000e+24 -0.101 22.156
1097. X(1) + X(1) + COCO(371) ⇔ CH3O*(21) + CH3OX(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -9.50
S298 (cal/mol*K) = -39.00
G298 (kcal/mol) = 2.12
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COCO(371), CH3OX(49); X(1), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COCO(371)=CH3O*(21)+CH3OX(49) 7.500e-03 0.000 1.195 STICK
1098. X(1) + SX(256) ⇔ CH3O*(21) + CH3OX(49) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 1.59
S298 (cal/mol*K) = -10.17
G298 (kcal/mol) = 4.62
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(256), CH3OX(49); SX(256), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(256)=CH3O*(21)+CH3OX(49) 5.420154e+21 0.043 16.108
1101. CH2X(36) + SX(202) ⇔ CH3OX(49) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -93.99
S298 (cal/mol*K) = -23.57
G298 (kcal/mol) = -86.96
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(202), CH3O2*(22); CH2X(36), CH3OX(49); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(36)+SX(202)=CH3OX(49)+CH3O2*(22) 4.070000e+24 -0.274 52.199
1102. CH2OX(57) + SX(184) ⇔ CH3OX(49) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -26.12
S298 (cal/mol*K) = -23.51
G298 (kcal/mol) = -19.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3O2*(22); CH2OX(57), CH3OX(49); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(57)+SX(184)=CH3OX(49)+CH3O2*(22) 8.140000e+24 -0.274 52.199
1103. O*(11) + SX(372) ⇔ CH3OX(49) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.44
S298 (cal/mol*K) = -4.00
G298 (kcal/mol) = 2.63
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(372), CH3O2*(22); O*(11), CH3OX(49); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(372)=CH3OX(49)+CH3O2*(22) 2.810000e+24 -0.101 22.156
1104. X(1) + X(1) + OCOCO(373) ⇔ CH3OX(49) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -12.93
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = -4.20
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCOCO(373), CH3O2*(22); X(1), CH3OX(49); X(1), CH3OX(49); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+OCOCO(373)=CH3OX(49)+CH3O2*(22) 1.500e-02 0.000 1.195 STICK
1105. X(1) + SX(259) ⇔ CH3OX(49) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.6+15.8+16.4
SurfaceArrhenius(A=(1.08403e+18,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -10.53
S298 (cal/mol*K) = -22.37
G298 (kcal/mol) = -3.87
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(259), CH3OX(49); SX(259), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(259)=CH3OX(49)+CH3O2*(22) 1.084031e+22 0.043 16.108
1106. CH2O*(20) + SX(184) ⇔ CH3OX(49) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -14.00
S298 (cal/mol*K) = -42.16
G298 (kcal/mol) = -1.44
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(184), CH3O2*(22); CH2O*(20), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(184)=CH3OX(49)+CH3O2*(22) 2.000000e+17 0.000 0.000 DUPLICATE
1107. CH2O*(20) + SX(184) ⇔ CH3OX(49) + CH3O2*(22) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -14.00
S298 (cal/mol*K) = -42.16
G298 (kcal/mol) = -1.44
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(184), CH3O2*(22); CH2O*(20), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(184)=CH3OX(49)+CH3O2*(22) 2.000000e+17 0.000 0.000 DUPLICATE
1108. OH*(12) + SX(370) ⇔ CH3OX(49) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -12.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.91
S298 (cal/mol*K) = -1.99
G298 (kcal/mol) = -5.32
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(370), CH3OH*(23); OH*(12), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.4 to 0.0 kJ/mol. OH*(12)+SX(370)=CH3OX(49)+CH3OH*(23) 1.000000e+17 0.000 0.000
1109. CH3X(35) + SX(184) ⇔ CH3OX(49) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -44.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.26
S298 (cal/mol*K) = -25.49
G298 (kcal/mol) = -13.66
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(184), CH3OH*(23); CH3X(35), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -44.5 to 0.0 kJ/mol. CH3X(35)+SX(184)=CH3OX(49)+CH3OH*(23) 2.000000e+17 0.000 0.000
1110. H*(10) + SX(372) ⇔ CH3OX(49) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -13.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.26
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = -5.07
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(372), CH3OH*(23); H*(10), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -13.1 to 0.0 kJ/mol. H*(10)+SX(372)=CH3OX(49)+CH3OH*(23) 2.000000e+17 0.000 0.000
1111. H*(10) + SX(256) ⇔ CH3OX(49) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -25.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.19
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = -12.45
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(256), CH3OH*(23); H*(10), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.5 to 0.0 kJ/mol. H*(10)+SX(256)=CH3OX(49)+CH3OH*(23) 1.000000e+17 0.000 0.000
1112. HOCOXX(65) + CH2X(36) ⇔ COXX(63) + CH3OX(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -39.15
S298 (cal/mol*K) = 1.18
G298 (kcal/mol) = -39.50
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH3OX(49); HOCOXX(65), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction HOCOXX(65)+CH2X(36)=COXX(63)+CH3OX(49) 1.390000e+21 0.101 4.541
1113. CHOX2(64) + CH2OX(57) ⇔ COXX(63) + CH3OX(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -42.52
S298 (cal/mol*K) = -1.64
G298 (kcal/mol) = -42.03
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), CH3OX(49); CHOX2(64), COXX(63); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+CH2OX(57)=COXX(63)+CH3OX(49) 1.390000e+21 0.101 4.541
1114. X(1) + SX(295) ⇔ COXX(63) + CH3OX(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.85
S298 (cal/mol*K) = -3.70
G298 (kcal/mol) = -18.74
! Template reaction: Surface_Dissociation ! Flux pairs: SX(295), CH3OX(49); SX(295), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(295)=COXX(63)+CH3OX(49) 7.359755e+22 -0.106 6.489
1115. CHOX2(64) + SX(184) ⇔ SX(56) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -73.92
S298 (cal/mol*K) = -34.13
G298 (kcal/mol) = -63.75
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), SX(56); CHOX2(64), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(184)=SX(56)+CH3OX(49) 2.810000e+24 -0.101 22.156
1117. CHOX2(64) + CH3OX(49) ⇔ CH2X(36) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.28
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -30.53
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(49), CH2X(36); CHOX2(64), SX(56); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHOX2(64)+CH3OX(49)=CH2X(36)+SX(56) 1.390000e+21 0.101 4.541
1118. CH2OX(57) + CH2OX2(55) ⇔ CHOX2(64) + CH3OX(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.91
S298 (cal/mol*K) = -2.09
G298 (kcal/mol) = -23.29
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), CH3OX(49); CH2OX2(55), CHOX2(64); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX(57)+CH2OX2(55)=CHOX2(64)+CH3OX(49) 2.780000e+21 0.101 4.541
1120. X(1) + SX(352) ⇔ CHOX2(64) + CH3OX(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -0.43
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = 0.48
! Template reaction: Surface_Dissociation ! Flux pairs: SX(352), CH3OX(49); SX(352), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(352)=CHOX2(64)+CH3OX(49) 7.359755e+22 -0.106 6.489
1121. CH2X(36) + SX(184) ⇔ CH3OX(49) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -41.64
S298 (cal/mol*K) = -28.28
G298 (kcal/mol) = -33.22
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3OX(49); CH2X(36), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(36)+SX(184)=CH3OX(49)+CH3OX(49) 2.810000e+24 -0.101 22.156
1122. CH2OX(57) + CH3OH*(23) ⇔ CH3OX(49) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.02
S298 (cal/mol*K) = -9.53
G298 (kcal/mol) = -24.18
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), CH3OX(49); CH2OX(57), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2OX(57)+CH3OH*(23)=CH3OX(49)+CH3OX(49) 4.215000e+24 -0.101 22.156
1123. X(1) + X(1) + OCCO(374) ⇔ CH3OX(49) + CH3OX(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -17.25
S298 (cal/mol*K) = -43.65
G298 (kcal/mol) = -4.25
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCCO(374), CH3OX(49); X(1), CH3OX(49); X(1), CH3OX(49); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+OCCO(374)=CH3OX(49)+CH3OX(49) 1.500e-02 0.000 1.195 STICK
1124. X(1) + SX(372) ⇔ CH3OX(49) + CH3OX(49) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -6.16
S298 (cal/mol*K) = -14.82
G298 (kcal/mol) = -1.75
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(372), CH3OX(49); SX(372), CH3OX(49); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(372)=CH3OX(49)+CH3OX(49) 5.420154e+21 0.043 16.108
1125. CH2OX2(55) ⇔ O*(11) + CH2X(36) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+9.0+10.2+10.8
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(61.0071,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.72
S298 (cal/mol*K) = -4.12
G298 (kcal/mol) = 15.95
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CH2OX2(55), O*(11); CH2OX2(55), CH2X(36); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction. CH2OX2(55)=O*(11)+CH2X(36) 8.960000e+10 0.422 14.581
1126. CO2(4) + CH2OX2(55) ⇔ SX(375) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 3.65
S298 (cal/mol*K) = -25.88
G298 (kcal/mol) = 11.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(375); CH2OX2(55), SX(375); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH2OX2(55)=SX(375) 1.000e-01 0.000 17.462 STICK
1127. CO2(4) + CH2OX2(55) ⇔ SX(376) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -10.69
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = -1.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(376); CH2OX2(55), SX(376); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH2OX2(55)=SX(376) 1.000e-01 0.000 17.462 STICK
1128. CO2(4) + CH2OX2(55) ⇔ SX(377) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.96
S298 (cal/mol*K) = -22.03
G298 (kcal/mol) = 19.52
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(377); CH2OX2(55), SX(377); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH2OX2(55)=SX(377) 1.000e-01 0.000 17.462 STICK
1129. CO2(4) + CH2OX2(55) ⇔ SX(378) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(276.682,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 276.0 to 276.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.97
S298 (cal/mol*K) = -22.34
G298 (kcal/mol) = 72.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(378); CH2OX2(55), SX(378); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 276.0 to 276.7 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(55)=SX(378) 1.000e-01 0.000 66.129 STICK
1130. CH2O(6) + CH2OX2(55) ⇔ SX(379) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -23.98
S298 (cal/mol*K) = -26.69
G298 (kcal/mol) = -16.03
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(379); CH2OX2(55), SX(379); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH2OX2(55)=SX(379) 5.000e-02 0.000 17.462 STICK
1131. CH2O(6) + CH2OX2(55) ⇔ SX(380) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -33.97
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = -24.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(380); CH2OX2(55), SX(380); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH2OX2(55)=SX(380) 5.000e-02 0.000 17.462 STICK DUPLICATE
1132. CH2O(6) + CH2OX2(55) ⇔ SX(380) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -33.97
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = -24.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(380); CH2OX2(55), SX(380); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH2OX2(55)=SX(380) 5.000e-02 0.000 17.462 STICK DUPLICATE
1133. CH2O(6) + CH2OX2(55) ⇔ SX(381) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(230.592,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 229.3 to 230.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.81
S298 (cal/mol*K) = -26.56
G298 (kcal/mol) = 62.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(381); CH2OX2(55), SX(381); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 229.3 to 230.6 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(55)=SX(381) 5.000e-02 0.000 55.113 STICK
1134. CH2OX2(55) + HCOOH(7) ⇔ SX(304) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -10.04
S298 (cal/mol*K) = -22.36
G298 (kcal/mol) = -3.37
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(304); CH2OX2(55), SX(304); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(55)+HCOOH(7)=SX(304) 5.000e-02 0.000 17.462 STICK
1135. CH2OX2(55) + HCOOH(7) ⇔ SX(306) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -14.40
S298 (cal/mol*K) = -24.42
G298 (kcal/mol) = -7.12
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(306); CH2OX2(55), SX(306); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(55)+HCOOH(7)=SX(306) 5.000e-02 0.000 17.462 STICK
1136. CH2OX2(55) + HCOOH(7) ⇔ SX(305) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 3.73
S298 (cal/mol*K) = -22.98
G298 (kcal/mol) = 10.57
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(305); CH2OX2(55), SX(305); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(55)+HCOOH(7)=SX(305) 5.000e-02 0.000 17.462 STICK
1137. CH2OX2(55) + HCOOH(7) ⇔ SX(307) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(295.821,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 70.70
S298 (cal/mol*K) = -22.16
G298 (kcal/mol) = 77.31
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(307); CH2OX2(55), SX(307); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(55)+HCOOH(7)=SX(307) 5.000e-02 0.000 70.703 STICK
1138. CH2OX2(55) + HCOOCH3(9) ⇔ SX(382) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -9.23
S298 (cal/mol*K) = -17.63
G298 (kcal/mol) = -3.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(382); CH2OX2(55), SX(382); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(55)+HCOOCH3(9)=SX(382) 5.000e-02 0.000 17.462 STICK
1139. CH2OX2(55) + HCOOCH3(9) ⇔ SX(383) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -13.59
S298 (cal/mol*K) = -26.40
G298 (kcal/mol) = -5.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(383); CH2OX2(55), SX(383); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(55)+HCOOCH3(9)=SX(383) 5.000e-02 0.000 17.462 STICK
1140. CH2OX2(55) + HCOOCH3(9) ⇔ SX(384) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 4.54
S298 (cal/mol*K) = -24.97
G298 (kcal/mol) = 11.98
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(384); CH2OX2(55), SX(384); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(55)+HCOOCH3(9)=SX(384) 5.000e-02 0.000 17.462 STICK
1141. CH2OX2(55) + HCOOCH3(9) ⇔ SX(385) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(299.212,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 71.51
S298 (cal/mol*K) = -24.15
G298 (kcal/mol) = 78.71
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(385); CH2OX2(55), SX(385); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(55)+HCOOCH3(9)=SX(385) 5.000e-02 0.000 71.513 STICK
1142. O2X2(185) + CH2X(36) ⇔ O*(11) + CH2OX2(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.91
S298 (cal/mol*K) = 2.18
G298 (kcal/mol) = -64.56
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH2OX2(55); O2X2(185), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(185)+CH2X(36)=O*(11)+CH2OX2(55) 2.780000e+21 0.101 4.541
1143. X(1) + SX(290) ⇔ O*(11) + CH2OX2(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.9+15.7+16.1
SurfaceArrhenius(A=(4.5e+16,'m^2/(mol*s)'), n=0.188, Ea=(44.5126,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation Ea raised from 41.3 to 44.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.87
S298 (cal/mol*K) = -14.30
G298 (kcal/mol) = 14.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(290), CH2OX2(55); SX(290), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation ! Ea raised from 41.3 to 44.5 kJ/mol to match endothermicity of reaction. X(1)+SX(290)=O*(11)+CH2OX2(55) 4.500000e+20 0.188 10.639
1144. X(1) + SX(292) ⇔ O*(11) + CH2OX2(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -56.63
S298 (cal/mol*K) = -14.23
G298 (kcal/mol) = -52.39
! Template reaction: Surface_Dissociation ! Flux pairs: SX(292), CH2OX2(55); SX(292), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(292)=O*(11)+CH2OX2(55) 2.250000e+20 0.188 7.075
1145. O*(11) + SX(386) ⇔ CO*(14) + CH2OX2(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -18.86
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -19.43
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CH2OX2(55); SX(386), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(386)=CO*(14)+CH2OX2(55) 5.296934e+21 -0.037 14.364
1148. X(1) + SX(388) ⇔ CO*(14) + CH2OX2(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -1.51
S298 (cal/mol*K) = -7.84
G298 (kcal/mol) = 0.82
! Template reaction: Surface_Dissociation ! Flux pairs: SX(388), CH2OX2(55); SX(388), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(388)=CO*(14)+CH2OX2(55) 1.460000e+24 -0.213 12.978
1149. CO*(14) + CH2OX2(55) ⇔ X(1) + SX(264) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.1-1.3+5.0+8.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(359.68,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 85.97
S298 (cal/mol*K) = -20.38
G298 (kcal/mol) = 92.04
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(264); CO*(14), SX(264); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+CH2OX2(55)=X(1)+SX(264) 3.048000e+21 0.000 85.966
1150. CO*(14) + CH2OX2(55) ⇔ X(1) + SX(265) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0+2.2+7.3+9.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(291.91,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 69.77
S298 (cal/mol*K) = 26.67
G298 (kcal/mol) = 61.82
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(265); CO*(14), SX(265); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+CH2OX2(55)=X(1)+SX(265) 3.048000e+21 0.000 69.768
1151. CO2*(15) + CH2OX2(55) ⇔ X(1) + SX(375) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 2.61
S298 (cal/mol*K) = -2.68
G298 (kcal/mol) = 3.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(375); CO2*(15), SX(375); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH2OX2(55)=X(1)+SX(375) 6.250000e+24 -0.475 28.011
1152. CO2*(15) + CH2OX2(55) ⇔ X(1) + SX(376) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -11.73
S298 (cal/mol*K) = -5.99
G298 (kcal/mol) = -9.94
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(376); CO2*(15), SX(376); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH2OX2(55)=X(1)+SX(376) 6.250000e+24 -0.475 28.011
1153. CO2*(15) + CH2OX2(55) ⇔ X(1) + SX(377) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 11.92
S298 (cal/mol*K) = 1.17
G298 (kcal/mol) = 11.57
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(377); CO2*(15), SX(377); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH2OX2(55)=X(1)+SX(377) 6.250000e+24 -0.475 28.011
1154. CO2*(15) + CH2OX2(55) ⇔ X(1) + SX(378) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9+5.2+9.8+12.1
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(271.694,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 64.94
S298 (cal/mol*K) = 0.86
G298 (kcal/mol) = 64.68
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(378); CO2*(15), SX(378); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH2OX2(55)=X(1)+SX(378) 6.250000e+24 -0.475 64.936
1155. CO2*(15) + CH2OX2(55) ⇔ O*(11) + SX(389) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+14.5+15.2+15.5
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(40.1625,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.21
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = -1.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), SX(389); CH2OX2(55), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(55)=O*(11)+SX(389) 3.690000e+20 0.000 9.599
1156. CO2*(15) + CH2OX2(55) ⇔ CO3X2(278) + CH2X(36) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+8.5+11.2+12.5
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(155.159,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 37.08
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = 38.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), CO3X2(278); CH2OX2(55), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(55)=CO3X2(278)+CH2X(36) 3.690000e+20 0.000 37.084
1157. CO2*(15) + CH2OX2(55) ⇔ O*(11) + SX(388) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+13.7+14.7+15.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(54.9819,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.23
S298 (cal/mol*K) = -7.48
G298 (kcal/mol) = 10.46
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), SX(388); CH2OX2(55), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(55)=O*(11)+SX(388) 3.690000e+20 0.000 13.141
1158. CO2*(15) + CH2OX2(55) ⇔ CO3X2(279) + CH2X(36) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.3-6.9+0.9+4.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(448.756,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 107.26
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = 107.55
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), CO3X2(279); CH2OX2(55), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(55)=CO3X2(279)+CH2X(36) 3.690000e+20 0.000 107.255
1159. HCO*(16) + CH2OX2(55) ⇔ X(1) + SX(332) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+7.3+10.7+12.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(194.147,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 46.40
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = 45.34
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(332); HCO*(16), SX(332); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+CH2OX2(55)=X(1)+SX(332) 3.048000e+21 0.000 46.402
1160. HCO*(16) + CH2OX2(55) ⇔ X(1) + SX(333) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.7-4.1+3.1+6.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(413.008,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 98.71
S298 (cal/mol*K) = 10.14
G298 (kcal/mol) = 95.69
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(333); HCO*(16), SX(333); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+CH2OX2(55)=X(1)+SX(333) 3.048000e+21 0.000 98.711
1161. COOH*(18) + CH2OX2(55) ⇔ X(1) + SX(390) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+9.0+11.8+13.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(162.542,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 33.08
S298 (cal/mol*K) = -2.81
G298 (kcal/mol) = 33.92
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(390); COOH*(18), SX(390); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+CH2OX2(55)=X(1)+SX(390) 3.048000e+21 0.000 38.848
1162. COOH*(18) + CH2OX2(55) ⇔ X(1) + SX(391) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.2-4.4+2.9+6.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(418.636,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 100.06
S298 (cal/mol*K) = 7.98
G298 (kcal/mol) = 97.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(391); COOH*(18), SX(391); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+CH2OX2(55)=X(1)+SX(391) 3.048000e+21 0.000 100.056
1163. CH2OX2(55) + HCOOH*(19) ⇔ X(1) + SX(304) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 2.51
S298 (cal/mol*K) = 10.78
G298 (kcal/mol) = -0.70
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(304); HCOOH*(19), SX(304); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2OX2(55)+HCOOH*(19)=X(1)+SX(304) 3.125000e+24 -0.475 28.011
1164. CH2OX2(55) + HCOOH*(19) ⇔ X(1) + SX(306) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.85
S298 (cal/mol*K) = 8.72
G298 (kcal/mol) = -4.45
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(306); HCOOH*(19), SX(306); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2OX2(55)+HCOOH*(19)=X(1)+SX(306) 3.125000e+24 -0.475 28.011
1165. CH2OX2(55) + HCOOH*(19) ⇔ X(1) + SX(305) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 16.28
S298 (cal/mol*K) = 10.16
G298 (kcal/mol) = 13.25
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(305); HCOOH*(19), SX(305); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2OX2(55)+HCOOH*(19)=X(1)+SX(305) 3.125000e+24 -0.475 28.011
1166. CH2OX2(55) + HCOOH*(19) ⇔ X(1) + SX(307) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.2+0.9+6.9+9.8
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(348.33,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 83.25
S298 (cal/mol*K) = 10.98
G298 (kcal/mol) = 79.98
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(307); HCOOH*(19), SX(307); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2OX2(55)+HCOOH*(19)=X(1)+SX(307) 3.125000e+24 -0.475 83.253
1167. CH2OX2(55) + HCOOH*(19) ⇔ O*(11) + SX(392) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.6+13.4+14.4+14.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(54.5818,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.00
S298 (cal/mol*K) = 12.62
G298 (kcal/mol) = 4.24
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(392); CH2OX2(55), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+HCOOH*(19)=O*(11)+SX(392) 1.845000e+20 0.000 13.045
1168. CH2OX2(55) + HCOOH*(19) ⇔ CH2X(36) + SX(286) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.3+12.3+13.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(113.981,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 27.24
S298 (cal/mol*K) = 10.43
G298 (kcal/mol) = 24.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(286); CH2OX2(55), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+HCOOH*(19)=CH2X(36)+SX(286) 1.845000e+20 0.000 27.242
1169. CH2OX2(55) + HCOOH*(19) ⇔ O*(11) + SX(326) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+13.4+14.4+14.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(54.8183,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.13
S298 (cal/mol*K) = 8.86
G298 (kcal/mol) = 5.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(326); CH2OX2(55), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+HCOOH*(19)=O*(11)+SX(326) 1.845000e+20 0.000 13.102
1170. CH2OX2(55) + HCOOH*(19) ⇔ CH2X(36) + SX(288) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.2-4.5+2.4+5.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(397.338,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 94.97
S298 (cal/mol*K) = 10.02
G298 (kcal/mol) = 91.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(288); CH2OX2(55), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+HCOOH*(19)=CH2X(36)+SX(288) 1.845000e+20 0.000 94.966
1171. CH2OX2(55) + HCOOH*(19) ⇔ CHOX2(64) + CH3O2X(52) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+10.5+12.6+13.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(115.268,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 27.55
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = 26.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); CH2OX2(55), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+HCOOH*(19)=CHOX2(64)+CH3O2X(52) 3.690000e+20 0.000 27.550
1172. CH2O*(20) + CH2OX2(55) ⇔ X(1) + SX(379) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -11.49
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = -9.34
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(379); CH2O*(20), SX(379); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(55)=X(1)+SX(379) 3.125000e+24 -0.475 28.011
1173. CH2O*(20) + CH2OX2(55) ⇔ X(1) + SX(380) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -21.48
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = -17.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(380); CH2O*(20), SX(380); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(55)=X(1)+SX(380) 3.125000e+24 -0.475 28.011 DUPLICATE
1174. CH2O*(20) + CH2OX2(55) ⇔ X(1) + SX(380) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -21.48
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = -17.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(380); CH2O*(20), SX(380); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(55)=X(1)+SX(380) 3.125000e+24 -0.475 28.011 DUPLICATE
1175. CH2O*(20) + CH2OX2(55) ⇔ X(1) + SX(381) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.2+4.4+9.2+11.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(281.572,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 67.30
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = 69.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(381); CH2O*(20), SX(381); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH2OX2(55)=X(1)+SX(381) 3.125000e+24 -0.475 67.297
1176. CH2O*(20) + CH2OX2(55) ⇔ O*(11) + SX(393) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.9+14.6+15.1+15.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(32.5349,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -4.55
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -3.23
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX2(55), SX(393); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(55)=O*(11)+SX(393) 1.845000e+20 0.000 7.776
1177. CH2O*(20) + CH2OX2(55) ⇔ CH2X(36) + SX(290) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+13.2+14.2+14.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(58.401,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.17
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = 13.27
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX2(55), SX(290); CH2O*(20), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(55)=CH2X(36)+SX(290) 1.845000e+20 0.000 13.958
1178. CH2O*(20) + CH2OX2(55) ⇔ O*(11) + SX(394) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -29.47
S298 (cal/mol*K) = -15.70
G298 (kcal/mol) = -24.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX2(55), SX(394); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(55)=O*(11)+SX(394) 1.845000e+20 0.000 0.000
1179. CH2O*(20) + CH2OX2(55) ⇔ CH2X(36) + SX(292) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.2-0.5+5.1+7.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(320.807,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 76.67
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = 79.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2OX2(55), SX(292); CH2O*(20), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH2OX2(55)=CH2X(36)+SX(292) 1.845000e+20 0.000 76.675
1180. CHOX2(64) + SX(184) ⇔ CH2OX2(55) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.21
S298 (cal/mol*K) = -21.42
G298 (kcal/mol) = 4.17
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3O2*(22); CHOX2(64), CH2OX2(55); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(184)=CH2OX2(55)+CH3O2*(22) 8.140000e+24 -0.274 52.199
1181. O*(11) + SX(395) ⇔ COXX(63) + CH2OX2(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.36
S298 (cal/mol*K) = -3.50
G298 (kcal/mol) = -22.32
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CH2OX2(55); SX(395), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(395)=COXX(63)+CH2OX2(55) 5.296934e+21 -0.037 14.364
1182. COXX(63) + CH2OX2(55) ⇔ CO2X3(270) + CH2X(36) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.37
S298 (cal/mol*K) = -6.11
G298 (kcal/mol) = -36.55
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(55), CH2X(36); COXX(63), CO2X3(270); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction COXX(63)+CH2OX2(55)=CO2X3(270)+CH2X(36) 4.400000e+22 0.101 10.134
1183. X(1) + SX(396) ⇔ COXX(63) + CH2OX2(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -7.14
S298 (cal/mol*K) = -8.56
G298 (kcal/mol) = -4.59
! Template reaction: Surface_Dissociation ! Flux pairs: SX(396), CH2OX2(55); SX(396), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(396)=COXX(63)+CH2OX2(55) 7.359755e+22 -0.106 6.489
1184. X(1) + SX(397) ⇔ COXX(63) + CH2OX2(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 5.12
S298 (cal/mol*K) = -8.43
G298 (kcal/mol) = 7.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(397), CH2OX2(55); SX(397), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(397)=COXX(63)+CH2OX2(55) 1.460000e+24 -0.213 12.978
1185. O*(11) + SX(398) ⇔ CHOX2(64) + CH2OX2(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -14.69
S298 (cal/mol*K) = -3.76
G298 (kcal/mol) = -13.57
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CH2OX2(55); SX(398), CHOX2(64); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(398)=CHOX2(64)+CH2OX2(55) 5.296934e+21 -0.037 14.364
1186. SX(336) + CH2X(36) ⇔ CHOX2(64) + CH2OX2(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.41
S298 (cal/mol*K) = -0.00
G298 (kcal/mol) = -0.41
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH2OX2(55); SX(336), CHOX2(64); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(336)+CH2X(36)=CHOX2(64)+CH2OX2(55) 2.780000e+21 0.101 4.541
1187. X(1) + SX(399) ⇔ CHOX2(64) + CH2OX2(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.8+15.7+16.6+17.1
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(55.0866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 52.6 to 55.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.58
S298 (cal/mol*K) = -8.64
G298 (kcal/mol) = 15.15
! Template reaction: Surface_Dissociation ! Flux pairs: SX(399), CH2OX2(55); SX(399), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 52.6 to 55.1 kJ/mol to match endothermicity of reaction. X(1)+SX(399)=CHOX2(64)+CH2OX2(55) 7.359755e+22 -0.106 13.166
1188. X(1) + SX(400) ⇔ CHOX2(64) + CH2OX2(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.9+2.3+8.0+10.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(330.585,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 327.7 to 330.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.33
S298 (cal/mol*K) = -4.23
G298 (kcal/mol) = 79.59
! Template reaction: Surface_Dissociation ! Flux pairs: SX(400), CH2OX2(55); SX(400), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 327.7 to 330.6 kJ/mol to match endothermicity of reaction. X(1)+SX(400)=CHOX2(64)+CH2OX2(55) 1.460000e+24 -0.213 79.012
1189. SX(387) ⇔ SX(388) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+9.2+10.3+10.8
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 5.51
S298 (cal/mol*K) = -4.35
G298 (kcal/mol) = 6.81
! Template reaction: Surface_Migration ! Flux pairs: SX(387), SX(388); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(387)=SX(388) 2.500000e+12 0.000 14.465
1190. SX(387) ⇔ SX(315) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+3.7+6.7+8.2
SurfaceArrhenius(A=(5e+12,'s^-1'), n=0, Ea=(171.969,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 41.10
S298 (cal/mol*K) = -8.48
G298 (kcal/mol) = 43.63
! Template reaction: Surface_Migration ! Flux pairs: SX(387), SX(315); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration SX(387)=SX(315) 5.000000e+12 0.000 41.102
1191. SX(387) ⇔ SX(389) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+9.2+10.3+10.8
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = -2.92
S298 (cal/mol*K) = 6.45
G298 (kcal/mol) = -4.84
! Template reaction: Surface_Migration ! Flux pairs: SX(387), SX(389); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! family: Surface_Migration SX(387)=SX(389) 2.500000e+12 0.000 14.465
1192. SX(387) ⇔ SX(342) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+7.8+9.4+10.2
SurfaceArrhenius(A=(5e+12,'s^-1'), n=0, Ea=(93.8277,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 22.43
S298 (cal/mol*K) = -10.52
G298 (kcal/mol) = 25.56
! Template reaction: Surface_Migration ! Flux pairs: SX(387), SX(342); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration SX(387)=SX(342) 5.000000e+12 0.000 22.425
1193. X(1) + SX(387) ⇔ O*(11) + SX(386) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+11.9+13.6+14.5
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(95.6634,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 22.86
S298 (cal/mol*K) = -14.09
G298 (kcal/mol) = 27.06
! Template reaction: Surface_Dissociation ! Flux pairs: SX(387), O*(11); SX(387), SX(386); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation X(1)+SX(387)=O*(11)+SX(386) 2.250000e+20 0.188 22.864
1194. X(1) + SX(387) ⇔ SX(396) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+14.2+15.3+15.9
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(58.9774,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate Ea raised from 58.5 to 59.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.98
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = 16.67
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), SX(396); SX(387), SX(396); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate ! Ea raised from 58.5 to 59.0 kJ/mol to match endothermicity of reaction. X(1)+SX(387)=SX(396) 4.270000e+19 0.549 14.096
1195. CO2(4) + SX(387) ⇔ SX(401) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(155.273,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 154.2 to 155.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.86
S298 (cal/mol*K) = -31.54
G298 (kcal/mol) = 46.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(401); SX(387), SX(401); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 154.2 to 155.3 kJ/mol to match endothermicity of reaction. CO2(4)+SX(387)=SX(401) 1.000e-01 0.000 37.111 STICK
1196. CO2(4) + SX(387) ⇔ SX(402) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 1.62
S298 (cal/mol*K) = -31.78
G298 (kcal/mol) = 11.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(402); SX(387), SX(402); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+SX(387)=SX(402) 1.000e-01 0.000 17.462 STICK
1197. CO2(4) + SX(387) ⇔ SX(403) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(166.76,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 163.1 to 166.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.98
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = 45.22
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(403); SX(387), SX(403); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 163.1 to 166.8 kJ/mol to match endothermicity of reaction. CO2(4)+SX(387)=SX(403) 1.000e-01 0.000 39.857 STICK
1198. CO2(4) + SX(387) ⇔ SX(404) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(263.936,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 260.9 to 263.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 62.35
S298 (cal/mol*K) = -31.86
G298 (kcal/mol) = 71.84
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(404); SX(387), SX(404); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 260.9 to 263.9 kJ/mol to match endothermicity of reaction. CO2(4)+SX(387)=SX(404) 1.000e-01 0.000 63.082 STICK
1199. CH2O(6) + SX(387) ⇔ SX(405) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.46
S298 (cal/mol*K) = -36.82
G298 (kcal/mol) = 18.44
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(405); SX(387), SX(405); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(387)=SX(405) 5.000e-02 0.000 17.462 STICK
1200. CH2O(6) + SX(387) ⇔ SX(406) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -17.96
S298 (cal/mol*K) = -35.65
G298 (kcal/mol) = -7.33
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(406); SX(387), SX(406); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(387)=SX(406) 5.000e-02 0.000 17.462 STICK
1201. CH2O(6) + SX(387) ⇔ SX(407) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -18.67
S298 (cal/mol*K) = -38.65
G298 (kcal/mol) = -7.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(407); SX(387), SX(407); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(387)=SX(407) 5.000e-02 0.000 17.462 STICK
1202. CH2O(6) + SX(387) ⇔ SX(408) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(209.754,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 205.1 to 209.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.02
S298 (cal/mol*K) = -30.67
G298 (kcal/mol) = 58.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(408); SX(387), SX(408); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 205.1 to 209.8 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(387)=SX(408) 5.000e-02 0.000 50.132 STICK
1203. HCOOH(7) + SX(387) ⇔ SX(409) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(77.5664,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 75.1 to 77.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.94
S298 (cal/mol*K) = -24.32
G298 (kcal/mol) = 25.19
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(409); SX(387), SX(409); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 75.1 to 77.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(387)=SX(409) 5.000e-02 0.000 18.539 STICK
1204. HCOOH(7) + SX(387) ⇔ SX(410) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 1.61
S298 (cal/mol*K) = -27.97
G298 (kcal/mol) = 9.95
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(410); SX(387), SX(410); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(387)=SX(410) 5.000e-02 0.000 17.462 STICK
1205. HCOOH(7) + SX(387) ⇔ SX(411) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.55
S298 (cal/mol*K) = -28.59
G298 (kcal/mol) = 24.07
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(411); SX(387), SX(411); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(387)=SX(411) 5.000e-02 0.000 17.462 STICK
1206. HCOOH(7) + SX(387) ⇔ SX(412) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(282.628,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 280.7 to 282.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.08
S298 (cal/mol*K) = -27.53
G298 (kcal/mol) = 75.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(412); SX(387), SX(412); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 280.7 to 282.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(387)=SX(412) 5.000e-02 0.000 67.550 STICK
1207. SX(387) + HCOOCH3(9) ⇔ SX(413) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(80.5762,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 78.5 to 80.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.75
S298 (cal/mol*K) = -26.30
G298 (kcal/mol) = 26.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(413); SX(387), SX(413); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 78.5 to 80.6 kJ/mol to match endothermicity of reaction. SX(387)+HCOOCH3(9)=SX(413) 5.000e-02 0.000 19.258 STICK
1208. SX(387) + HCOOCH3(9) ⇔ SX(414) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 2.42
S298 (cal/mol*K) = -29.96
G298 (kcal/mol) = 11.35
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(414); SX(387), SX(414); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(387)+HCOOCH3(9)=SX(414) 5.000e-02 0.000 17.462 STICK
1209. SX(387) + HCOOCH3(9) ⇔ SX(415) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.36
S298 (cal/mol*K) = -30.58
G298 (kcal/mol) = 25.47
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(415); SX(387), SX(415); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(387)+HCOOCH3(9)=SX(415) 5.000e-02 0.000 17.462 STICK
1210. SX(387) + HCOOCH3(9) ⇔ SX(416) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(285.637,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 284.0 to 285.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.89
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = 76.68
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(416); SX(387), SX(416); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 284.0 to 285.6 kJ/mol to match endothermicity of reaction. SX(387)+HCOOCH3(9)=SX(416) 5.000e-02 0.000 68.269 STICK
1211. H*(10) + SX(387) ⇔ X(1) + SX(417) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+6.3+10.0+11.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(214.62,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 51.30
S298 (cal/mol*K) = 2.71
G298 (kcal/mol) = 50.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(417); SX(387), SX(417); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta H*(10)+SX(387)=X(1)+SX(417) 3.048000e+21 0.000 51.295
1212. O*(11) + SX(387) ⇔ CO*(14) + SX(290) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -5.87
S298 (cal/mol*K) = 2.12
G298 (kcal/mol) = -6.50
! Template reaction: Surface_Abstraction ! Flux pairs: SX(387), CO*(14); O*(11), SX(290); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(387)=CO*(14)+SX(290) 5.296934e+21 -0.037 14.364
1214. O2X2(185) + SX(418) ⇔ O*(11) + SX(387) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+16.6+16.6+16.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -63.17
S298 (cal/mol*K) = 3.83
G298 (kcal/mol) = -64.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(418), SX(387); O2X2(185), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW O2X2(185)+SX(418)=O*(11)+SX(387) 3.690000e+20 0.000 0.000
1215. X(1) + SX(375) ⇔ O*(11) + SX(387) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C=O;VacantSite] Euclidian distance = 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.10
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = 0.24
! Template reaction: Surface_Dissociation ! Flux pairs: SX(375), SX(387); SX(375), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C=O;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Dissociation X(1)+SX(375)=O*(11)+SX(387) 2.250000e+20 0.188 7.075
1216. X(1) + SX(419) ⇔ O*(11) + SX(387) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -51.18
S298 (cal/mol*K) = -6.20
G298 (kcal/mol) = -49.33
! Template reaction: Surface_Dissociation ! Flux pairs: SX(419), SX(387); SX(419), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(419)=O*(11)+SX(387) 2.250000e+20 0.188 7.075
1217. OH*(12) + SX(387) ⇔ X(1) + SX(420) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.7-2.6+4.1+7.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(384.241,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 383.0 to 384.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 91.54
S298 (cal/mol*K) = -1.57
G298 (kcal/mol) = 92.01
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(420); SX(387), SX(420); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 383.0 to 384.2 kJ/mol to match endothermicity of reaction. OH*(12)+SX(387)=X(1)+SX(420) 3.048000e+21 0.000 91.836
1219. CH2O*(20) + SX(204) ⇔ CO*(14) + SX(387) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+16.6+16.6+16.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -87.52
S298 (cal/mol*K) = -9.67
G298 (kcal/mol) = -84.64
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(204), SX(387); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(204)=CO*(14)+SX(387) 3.690000e+20 0.000 0.000
1221. X(1) + SX(422) ⇔ CO*(14) + SX(387) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -21.12
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = -19.53
! Template reaction: Surface_Dissociation ! Flux pairs: SX(422), SX(387); SX(422), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(422)=CO*(14)+SX(387) 7.359755e+22 -0.106 6.489
1222. X(1) + SX(423) ⇔ CO*(14) + SX(387) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -13.33
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = -11.89
! Template reaction: Surface_Dissociation ! Flux pairs: SX(423), SX(387); SX(423), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(423)=CO*(14)+SX(387) 1.460000e+24 -0.213 12.978
1223. CO*(14) + SX(387) ⇔ X(1) + SX(424) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.0-14.8-4.0+1.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(617.439,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 147.57
S298 (cal/mol*K) = -16.49
G298 (kcal/mol) = 152.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(424); CO*(14), SX(424); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+SX(387)=X(1)+SX(424) 3.048000e+21 0.000 147.571
1224. CO*(14) + SX(387) ⇔ X(1) + SX(425) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2+3.1+7.9+10.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(274.895,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 65.70
S298 (cal/mol*K) = 15.24
G298 (kcal/mol) = 61.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(425); CO*(14), SX(425); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+SX(387)=X(1)+SX(425) 3.048000e+21 0.000 65.702
1225. CO2*(15) + SX(387) ⇔ X(1) + SX(401) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+11.5+14.1+15.3
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(149.886,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 35.82
S298 (cal/mol*K) = -8.34
G298 (kcal/mol) = 38.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(401); CO2*(15), SX(401); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(387)=X(1)+SX(401) 6.250000e+24 -0.475 35.824
1226. CO2*(15) + SX(387) ⇔ X(1) + SX(402) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 0.59
S298 (cal/mol*K) = -8.58
G298 (kcal/mol) = 3.15
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(402); CO2*(15), SX(402); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(387)=X(1)+SX(402) 6.250000e+24 -0.475 28.011
1227. CO2*(15) + SX(387) ⇔ X(1) + SX(403) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+11.0+13.7+15.1
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(159.502,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 158.7 to 159.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.94
S298 (cal/mol*K) = 2.25
G298 (kcal/mol) = 37.27
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(403); CO2*(15), SX(403); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 158.7 to 159.5 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(387)=X(1)+SX(403) 6.250000e+24 -0.475 38.122
1228. CO2*(15) + SX(387) ⇔ X(1) + SX(404) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3+6.0+10.3+12.5
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(256.679,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 256.5 to 256.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.31
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = 63.89
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(404); CO2*(15), SX(404); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 256.5 to 256.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(387)=X(1)+SX(404) 6.250000e+24 -0.475 61.348
1229. CO2*(15) + SX(387) ⇔ O*(11) + SX(426) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+14.8+15.4+15.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(33.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -3.78
S298 (cal/mol*K) = -10.60
G298 (kcal/mol) = -0.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(387), SX(426); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(387)=O*(11)+SX(426) 3.690000e+20 0.000 8.097
1230. CO2*(15) + SX(387) ⇔ CO*(14) + SX(375) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+13.8+14.8+15.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(52.1427,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.61
S298 (cal/mol*K) = -14.86
G298 (kcal/mol) = 11.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(387), SX(375); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(387)=CO*(14)+SX(375) 3.690000e+20 0.000 12.462
1231. CO2*(15) + SX(387) ⇔ O*(11) + SX(423) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+12.2+13.6+14.4
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(83.8755,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 20.05
S298 (cal/mol*K) = -10.48
G298 (kcal/mol) = 23.17
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(387), SX(423); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(387)=O*(11)+SX(423) 3.690000e+20 0.000 20.047
1232. CO2*(15) + SX(387) ⇔ CO*(14) + SX(377) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.4+13.0+14.2+14.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(68.4994,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 15.92
S298 (cal/mol*K) = -11.02
G298 (kcal/mol) = 19.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(387), SX(377); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(387)=CO*(14)+SX(377) 3.690000e+20 0.000 16.372
1233. HCO*(16) + SX(387) ⇔ X(1) + SX(427) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.1+4.7+9.0+11.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(244.483,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 243.6 to 244.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.23
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = 58.84
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(427); HCO*(16), SX(427); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 243.6 to 244.5 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(387)=X(1)+SX(427) 3.048000e+21 0.000 58.433
1234. HCO*(16) + SX(387) ⇔ X(1) + SX(428) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.1-2.8+3.9+7.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(388.79,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 92.92
S298 (cal/mol*K) = 1.87
G298 (kcal/mol) = 92.37
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(428); HCO*(16), SX(428); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+SX(387)=X(1)+SX(428) 3.048000e+21 0.000 92.923
1235. HCO*(16) + SX(387) ⇔ X(1) + SX(429) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.6+5.5+9.5+11.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(230.203,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 229.8 to 230.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.93
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = 55.66
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(429); SX(387), SX(429); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 229.8 to 230.2 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(387)=X(1)+SX(429) 3.048000e+21 0.000 55.020
1236. HCOO*(17) + SX(387) ⇔ X(1) + SX(430) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.7-2.1+4.4+7.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(375.216,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 373.4 to 375.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.24
S298 (cal/mol*K) = 3.78
G298 (kcal/mol) = 88.12
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(430); SX(387), SX(430); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 373.4 to 375.2 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(387)=X(1)+SX(430) 3.048000e+21 0.000 89.679
1237. COOH*(18) + SX(387) ⇔ X(1) + SX(431) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+7.6+10.9+12.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(189.585,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 189.3 to 189.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.91
S298 (cal/mol*K) = -8.42
G298 (kcal/mol) = 47.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(431); COOH*(18), SX(431); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 189.3 to 189.6 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(387)=X(1)+SX(431) 3.048000e+21 0.000 45.312
1238. COOH*(18) + SX(387) ⇔ X(1) + SX(432) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.7-3.6+3.4+6.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(403.467,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 96.43
S298 (cal/mol*K) = -1.55
G298 (kcal/mol) = 96.89
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(432); COOH*(18), SX(432); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+SX(387)=X(1)+SX(432) 3.048000e+21 0.000 96.431
1239. COOH*(18) + SX(387) ⇔ X(1) + SX(433) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4+7.1+10.5+12.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(199.5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 47.68
S298 (cal/mol*K) = -3.99
G298 (kcal/mol) = 48.87
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(433); SX(387), SX(433); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+SX(387)=X(1)+SX(433) 3.048000e+21 0.000 47.682
1240. HCOOH*(19) + SX(387) ⇔ X(1) + SX(409) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+12.3+14.5+15.5
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(129.991,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 127.6 to 130.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.49
S298 (cal/mol*K) = 8.82
G298 (kcal/mol) = 27.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(409); HCOOH*(19), SX(409); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 127.6 to 130.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(387)=X(1)+SX(409) 3.125000e+24 -0.475 31.069
1241. HCOOH*(19) + SX(387) ⇔ X(1) + SX(410) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 14.16
S298 (cal/mol*K) = 5.17
G298 (kcal/mol) = 12.62
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(410); HCOOH*(19), SX(410); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOOH*(19)+SX(387)=X(1)+SX(410) 3.125000e+24 -0.475 28.011
1242. HCOOH*(19) + SX(387) ⇔ X(1) + SX(411) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.7+14.8+15.8
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(121.257,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 117.6 to 121.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.10
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = 26.75
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(411); HCOOH*(19), SX(411); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 117.6 to 121.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(387)=X(1)+SX(411) 3.125000e+24 -0.475 28.981
1243. HCOOH*(19) + SX(387) ⇔ X(1) + SX(412) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8+1.6+7.3+10.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(335.052,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 333.2 to 335.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.63
S298 (cal/mol*K) = 5.61
G298 (kcal/mol) = 77.95
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(412); HCOOH*(19), SX(412); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 333.2 to 335.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(387)=X(1)+SX(412) 3.125000e+24 -0.475 80.079
1244. HCOOH*(19) + SX(387) ⇔ O*(11) + SX(434) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.9+14.1+14.8+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(41.9758,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.83
S298 (cal/mol*K) = 2.95
G298 (kcal/mol) = -0.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(387), SX(434); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(387)=O*(11)+SX(434) 1.845000e+20 0.000 10.032
1245. HCOOH*(19) + SX(387) ⇔ CO*(14) + SX(304) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+13.6+14.5+14.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(51.9685,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.51
S298 (cal/mol*K) = -1.41
G298 (kcal/mol) = 6.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(387), SX(304); HCOOH*(19), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(387)=CO*(14)+SX(304) 1.845000e+20 0.000 12.421
1246. HCOOH*(19) + SX(387) ⇔ O*(11) + SX(435) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+10.9+12.7+13.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(102.613,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 101.0 to 102.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.15
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = 23.82
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(387), SX(435); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 101.0 to 102.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(387)=O*(11)+SX(435) 1.845000e+20 0.000 24.525
1247. HCOOH*(19) + SX(387) ⇔ CO*(14) + SX(305) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+11.8+13.3+14.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(85.9278,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 84.8 to 85.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.28
S298 (cal/mol*K) = -2.03
G298 (kcal/mol) = 20.88
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(387), SX(305); HCOOH*(19), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 84.8 to 85.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(387)=CO*(14)+SX(305) 1.845000e+20 0.000 20.537
1248. CH2O*(20) + SX(387) ⇔ X(1) + SX(405) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.95
S298 (cal/mol*K) = -17.36
G298 (kcal/mol) = 25.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(405); CH2O*(20), SX(405); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(387)=X(1)+SX(405) 3.125000e+24 -0.475 28.011
1249. CH2O*(20) + SX(387) ⇔ X(1) + SX(406) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -5.47
S298 (cal/mol*K) = -16.18
G298 (kcal/mol) = -0.64
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(406); CH2O*(20), SX(406); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(387)=X(1)+SX(406) 3.125000e+24 -0.475 28.011
1250. CH2O*(20) + SX(387) ⇔ X(1) + SX(407) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -6.18
S298 (cal/mol*K) = -19.19
G298 (kcal/mol) = -0.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(407); CH2O*(20), SX(407); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(387)=X(1)+SX(407) 3.125000e+24 -0.475 28.011
1251. CH2O*(20) + SX(387) ⇔ X(1) + SX(408) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8+5.5+10.0+12.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(258.959,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 257.4 to 259.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.51
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = 64.85
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(408); CH2O*(20), SX(408); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 257.4 to 259.0 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(387)=X(1)+SX(408) 3.125000e+24 -0.475 61.893
1252. CH2O*(20) + SX(387) ⇔ O*(11) + SX(436) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+15.4+15.7+15.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(17.3639,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -13.18
S298 (cal/mol*K) = -13.68
G298 (kcal/mol) = -9.10
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(387), SX(436); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(387)=O*(11)+SX(436) 1.845000e+20 0.000 4.150
1253. CH2O*(20) + SX(387) ⇔ CO*(14) + SX(379) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.4+14.8+15.3+15.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(27.3567,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -7.49
S298 (cal/mol*K) = -19.42
G298 (kcal/mol) = -1.71
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(387), SX(379); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(387)=CO*(14)+SX(379) 1.845000e+20 0.000 6.538
1254. CH2O*(20) + SX(387) ⇔ O*(11) + SX(437) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.6+15.4+15.7+15.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(16.3097,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -13.78
S298 (cal/mol*K) = -21.07
G298 (kcal/mol) = -7.50
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(387), SX(437); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(387)=O*(11)+SX(437) 1.845000e+20 0.000 3.898
1255. CH2O*(20) + SX(387) ⇔ CO*(14) + SX(380) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.2+15.8+15.9+16.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(9.80398,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -17.48
S298 (cal/mol*K) = -24.81
G298 (kcal/mol) = -10.09
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(387), SX(380); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(387)=CO*(14)+SX(380) 1.845000e+20 0.000 2.343
1256. CH3O*(21) + SX(387) ⇔ X(1) + SX(438) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.2-2.9+3.9+7.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(389.833,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 389.1 to 389.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.00
S298 (cal/mol*K) = -0.11
G298 (kcal/mol) = 93.03
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(438); SX(387), SX(438); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 389.1 to 389.8 kJ/mol to match endothermicity of reaction. CH3O*(21)+SX(387)=X(1)+SX(438) 3.048000e+21 0.000 93.172
1257. CH3O2*(22) + SX(387) ⇔ X(1) + SX(439) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.0-3.8+3.3+6.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(407.054,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 403.5 to 407.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.43
S298 (cal/mol*K) = -8.44
G298 (kcal/mol) = 98.95
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(439); SX(387), SX(439); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 403.5 to 407.1 kJ/mol to match endothermicity of reaction. CH3O2*(22)+SX(387)=X(1)+SX(439) 3.048000e+21 0.000 97.288
1259. CO*(14) + SX(396) ⇔ COXX(63) + SX(387) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.14
S298 (cal/mol*K) = 3.62
G298 (kcal/mol) = -12.22
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), SX(387); SX(396), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(396)=COXX(63)+SX(387) 1.390000e+21 0.101 4.541
1260. CH2O*(20) + SX(274) ⇔ COXX(63) + SX(387) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -92.02
S298 (cal/mol*K) = -15.08
G298 (kcal/mol) = -87.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(274), SX(387); CH2O*(20), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(274)=COXX(63)+SX(387) 1.845000e+20 0.000 0.000
1261. CO2X3(270) + SX(418) ⇔ COXX(63) + SX(387) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+8.0+10.9+12.3
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(163.626,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 39.11
S298 (cal/mol*K) = 7.77
G298 (kcal/mol) = 36.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(418), SX(387); CO2X3(270), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X3(270)+SX(418)=COXX(63)+SX(387) 3.690000e+20 0.000 39.108
1262. X(1) + SX(441) ⇔ COXX(63) + SX(387) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -32.26
S298 (cal/mol*K) = -1.72
G298 (kcal/mol) = -31.75
! Template reaction: Surface_Dissociation ! Flux pairs: SX(441), SX(387); SX(441), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(441)=COXX(63)+SX(387) 7.359755e+22 -0.106 6.489
1263. X(1) + SX(442) ⇔ COXX(63) + SX(387) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -6.70
S298 (cal/mol*K) = -1.22
G298 (kcal/mol) = -6.34
! Template reaction: Surface_Dissociation ! Flux pairs: SX(442), SX(387); SX(442), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(442)=COXX(63)+SX(387) 1.460000e+24 -0.213 12.978
1264. COXX(63) + SX(387) ⇔ X(1) + SX(443) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.6-5.1+2.4+6.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(431.784,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 429.3 to 431.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.61
S298 (cal/mol*K) = 18.54
G298 (kcal/mol) = 97.08
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(443); SX(387), SX(443); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 429.3 to 431.8 kJ/mol to match endothermicity of reaction. COXX(63)+SX(387)=X(1)+SX(443) 3.048000e+21 0.000 103.199
1265. SX(56) + SX(387) ⇔ X(1) + SX(444) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.7-6.1+1.7+5.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(452.134,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 452.0 to 452.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.03
S298 (cal/mol*K) = 18.79
G298 (kcal/mol) = 102.43
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(444); SX(387), SX(444); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 452.0 to 452.1 kJ/mol to match endothermicity of reaction. SX(56)+SX(387)=X(1)+SX(444) 3.048000e+21 0.000 108.063
1266. SX(56) + SX(387) ⇔ X(1) + SX(445) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.0-16.8-5.3+0.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(655.478,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 156.66
S298 (cal/mol*K) = 22.10
G298 (kcal/mol) = 150.08
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(445); SX(387), SX(445); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(56)+SX(387)=X(1)+SX(445) 3.048000e+21 0.000 156.663
1267. CHOX2(64) + SX(387) ⇔ O*(11) + SX(446) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -16.34
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = -16.28
! Template reaction: Surface_Abstraction ! Flux pairs: SX(387), O*(11); CHOX2(64), SX(446); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(387)=O*(11)+SX(446) 1.390000e+21 0.101 4.541
1268. CHOX2(64) + SX(387) ⇔ CO*(14) + SX(399) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = -3.54
G298 (kcal/mol) = -7.52
! Template reaction: Surface_Abstraction ! Flux pairs: SX(387), CO*(14); CHOX2(64), SX(399); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(387)=CO*(14)+SX(399) 1.390000e+21 0.101 4.541
1269. CH2O*(20) + SX(339) ⇔ CHOX2(64) + SX(387) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -46.74
S298 (cal/mol*K) = -17.13
G298 (kcal/mol) = -41.64
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(339), SX(387); CH2O*(20), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(339)=CHOX2(64)+SX(387) 1.845000e+20 0.000 0.000
1270. SX(336) + SX(418) ⇔ CHOX2(64) + SX(387) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(41.1005,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.33
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = -0.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(418), SX(387); SX(336), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW SX(336)+SX(418)=CHOX2(64)+SX(387) 3.690000e+20 0.000 9.823
1271. X(1) + SX(447) ⇔ CHOX2(64) + SX(387) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -12.80
S298 (cal/mol*K) = -2.65
G298 (kcal/mol) = -12.01
! Template reaction: Surface_Dissociation ! Flux pairs: SX(447), SX(387); SX(447), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(447)=CHOX2(64)+SX(387) 7.359755e+22 -0.106 6.489
1272. X(1) + SX(448) ⇔ CHOX2(64) + SX(387) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+5.2+9.9+12.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(273.903,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 65.46
S298 (cal/mol*K) = 3.30
G298 (kcal/mol) = 64.48
! Template reaction: Surface_Dissociation ! Flux pairs: SX(448), SX(387); SX(448), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(448)=CHOX2(64)+SX(387) 1.460000e+24 -0.213 65.464
1273. CHOX2(64) + SX(387) ⇔ X(1) + SX(449) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-8.5+0.2+4.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(496.59,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 118.69
S298 (cal/mol*K) = 8.79
G298 (kcal/mol) = 116.07
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(449); SX(387), SX(449); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CHOX2(64)+SX(387)=X(1)+SX(449) 3.048000e+21 0.000 118.688
1274. CH3OX(49) + SX(387) ⇔ X(1) + SX(450) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.1+3.2+8.0+10.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(273.555,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 65.38
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = 65.14
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(49), SX(450); SX(387), SX(450); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CH3OX(49)+SX(387)=X(1)+SX(450) 3.048000e+21 0.000 65.381
1275. CH2OX2(55) + SX(387) ⇔ X(1) + SX(451) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+7.5+10.8+12.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(191.576,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 45.79
S298 (cal/mol*K) = 5.24
G298 (kcal/mol) = 44.23
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(451); SX(387), SX(451); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CH2OX2(55)+SX(387)=X(1)+SX(451) 3.048000e+21 0.000 45.788
1276. CH2OX2(55) + SX(387) ⇔ X(1) + SX(452) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.4-3.5+3.5+7.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(401.388,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 95.93
S298 (cal/mol*K) = 13.07
G298 (kcal/mol) = 92.04
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(452); SX(387), SX(452); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CH2OX2(55)+SX(387)=X(1)+SX(452) 3.048000e+21 0.000 95.934
1277. SX(387) + SX(387) ⇔ X(1) + SX(453) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0+4.7+9.0+11.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(243.925,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 241.1 to 243.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.61
S298 (cal/mol*K) = -0.38
G298 (kcal/mol) = 57.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(453); SX(387), SX(453); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 241.1 to 243.9 kJ/mol to match endothermicity of reaction. SX(387)+SX(387)=X(1)+SX(453) 3.048000e+21 0.000 58.299
1278. SX(387) + SX(387) ⇔ X(1) + SX(454) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.2-2.9+3.9+7.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(389.658,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 386.2 to 389.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.31
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = 92.98
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(454); SX(387), SX(454); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 386.2 to 389.7 kJ/mol to match endothermicity of reaction. SX(387)+SX(387)=X(1)+SX(454) 3.048000e+21 0.000 93.131
1279. SX(421) ⇔ SX(455) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.0+9.6+10.4
SurfaceArrhenius(A=(5e+12,'s^-1'), n=0, Ea=(89.7662,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration Ea raised from 86.6 to 89.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.71
S298 (cal/mol*K) = 1.24
G298 (kcal/mol) = 20.34
! Template reaction: Surface_Migration ! Flux pairs: SX(421), SX(455); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration ! Ea raised from 86.6 to 89.8 kJ/mol to match endothermicity of reaction. SX(421)=SX(455) 5.000000e+12 0.000 21.455
1280. SX(421) ⇔ SX(456) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.9+2.1+5.7+7.5
SurfaceArrhenius(A=(1e+13,'s^-1'), n=0, Ea=(209.327,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Migration Ea raised from 206.2 to 209.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.28
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = 51.92
! Template reaction: Surface_Migration ! Flux pairs: SX(421), SX(456); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Migration ! Ea raised from 206.2 to 209.3 kJ/mol to match endothermicity of reaction. SX(421)=SX(456) 1.000000e+13 0.000 50.030
1281. X(1) + SX(421) ⇔ CO*(14) + SX(386) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+12.4+14.5+15.6
SurfaceArrhenius(A=(1.47195e+19,'m^2/(mol*s)'), n=-0.1065, Ea=(123.155,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation Ea raised from 122.4 to 123.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.25
S298 (cal/mol*K) = -15.84
G298 (kcal/mol) = 33.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(421), CO*(14); SX(421), SX(386); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation ! Ea raised from 122.4 to 123.2 kJ/mol to match endothermicity of reaction. X(1)+SX(421)=CO*(14)+SX(386) 1.471951e+23 -0.106 29.435
1283. CO2(4) + SX(421) ⇔ SX(457) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.2, n=0, Ea=(141.401,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 137.4 to 141.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.85
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = 41.50
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(457); SX(421), SX(457); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 137.4 to 141.4 kJ/mol to match endothermicity of reaction. CO2(4)+SX(421)=SX(457) 2.000e-01 0.000 33.796 STICK
1284. CO2(4) + SX(421) ⇔ SX(458) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.2, n=0, Ea=(150.631,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 146.3 to 150.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.97
S298 (cal/mol*K) = -26.32
G298 (kcal/mol) = 42.81
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(458); SX(421), SX(458); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 146.3 to 150.6 kJ/mol to match endothermicity of reaction. CO2(4)+SX(421)=SX(458) 2.000e-01 0.000 36.002 STICK
1285. CH2O(6) + SX(421) ⇔ SX(459) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 3.45
S298 (cal/mol*K) = -32.93
G298 (kcal/mol) = 13.27
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(459); SX(421), SX(459); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(421)=SX(459) 1.000e-01 0.000 17.462 STICK
1286. CH2O(6) + SX(421) ⇔ SX(460) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -22.67
S298 (cal/mol*K) = -39.86
G298 (kcal/mol) = -10.80
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(460); SX(421), SX(460); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(421)=SX(460) 1.000e-01 0.000 17.462 STICK
1287. HCOOH(7) + SX(421) ⇔ SX(461) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.93
S298 (cal/mol*K) = -28.52
G298 (kcal/mol) = 22.43
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(461); SX(421), SX(461); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(421)=SX(461) 1.000e-01 0.000 17.462 STICK
1288. HCOOH(7) + SX(421) ⇔ SX(462) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.54
S298 (cal/mol*K) = -29.80
G298 (kcal/mol) = 20.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(462); SX(421), SX(462); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(421)=SX(462) 1.000e-01 0.000 17.462 STICK
1289. HCOOCH3(9) + SX(421) ⇔ SX(463) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.74
S298 (cal/mol*K) = -30.51
G298 (kcal/mol) = 23.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(463); SX(421), SX(463); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOCH3(9)+SX(421)=SX(463) 1.000e-01 0.000 17.462 STICK
1290. HCOOCH3(9) + SX(421) ⇔ SX(464) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.35
S298 (cal/mol*K) = -31.78
G298 (kcal/mol) = 21.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(464); SX(421), SX(464); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOCH3(9)+SX(421)=SX(464) 1.000e-01 0.000 17.462 STICK
1291. H*(10) + SX(421) ⇔ X(1) + SX(465) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+6.4+10.2+12.1
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(218.502,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 217.5 to 218.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.99
S298 (cal/mol*K) = 1.60
G298 (kcal/mol) = 51.52
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(465); SX(421), SX(465); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 217.5 to 218.5 kJ/mol to match endothermicity of reaction. H*(10)+SX(421)=X(1)+SX(465) 6.096000e+21 0.000 52.223
1293. X(1) + SX(426) ⇔ O*(11) + SX(421) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C=O;VacantSite] Euclidian distance = 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 4.11
S298 (cal/mol*K) = -2.97
G298 (kcal/mol) = 5.00
! Template reaction: Surface_Dissociation ! Flux pairs: SX(426), SX(421); SX(426), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C=O;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Dissociation X(1)+SX(426)=O*(11)+SX(421) 2.250000e+20 0.188 7.075
1294. OH*(12) + SX(421) ⇔ X(1) + SX(466) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.1-3.1+3.8+7.3
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(400.731,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 397.7 to 400.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.05
S298 (cal/mol*K) = -2.77
G298 (kcal/mol) = 95.88
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(466); SX(421), SX(466); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 397.7 to 400.7 kJ/mol to match endothermicity of reaction. OH*(12)+SX(421)=X(1)+SX(466) 6.096000e+21 0.000 95.777
1295. SX(204) + SX(418) ⇔ CO*(14) + SX(421) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+16.6+16.6+16.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -109.21
S298 (cal/mol*K) = 6.24
G298 (kcal/mol) = -111.07
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(204), SX(421); SX(418), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW SX(204)+SX(418)=CO*(14)+SX(421) 3.690000e+20 0.000 0.000
1296. X(1) + SX(467) ⇔ CO*(14) + SX(421) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.41
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -16.45
! Template reaction: Surface_Dissociation ! Flux pairs: SX(467), SX(421); SX(467), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(467)=CO*(14)+SX(421) 7.359755e+22 -0.106 6.489
1297. CO*(14) + SX(421) ⇔ X(1) + SX(468) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -45.2-13.7-3.2+2.0
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(602.95,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 600.7 to 602.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 143.56
S298 (cal/mol*K) = -13.97
G298 (kcal/mol) = 147.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(421), SX(468); CO*(14), SX(468); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 600.7 to 602.9 kJ/mol to match endothermicity of reaction. CO*(14)+SX(421)=X(1)+SX(468) 6.096000e+21 0.000 144.108
1298. CO2*(15) + SX(421) ⇔ X(1) + SX(457) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+12.7+14.9+16.0
SurfaceArrhenius(A=(1.25e+21,'m^2/(mol*s)'), n=-0.475, Ea=(134.144,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Addition_Single_vdW Ea raised from 133.1 to 134.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.81
S298 (cal/mol*K) = -5.83
G298 (kcal/mol) = 33.55
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(421), SX(457); CO2*(15), SX(457); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 133.1 to 134.1 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(421)=X(1)+SX(457) 1.250000e+25 -0.475 32.061
1299. CO2*(15) + SX(421) ⇔ X(1) + SX(458) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+12.2+14.6+15.8
SurfaceArrhenius(A=(1.25e+21,'m^2/(mol*s)'), n=-0.475, Ea=(143.373,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Addition_Single_vdW Ea raised from 142.0 to 143.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.93
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = 34.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(421), SX(458); CO2*(15), SX(458); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 142.0 to 143.4 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(421)=X(1)+SX(458) 1.250000e+25 -0.475 34.267
1300. CO2*(15) + SX(421) ⇔ CO*(14) + SX(426) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.5+15.3+15.7
SurfaceArrhenius(A=(7.38e+16,'m^2/(mol*s)'), n=0, Ea=(45.0971,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 2.60
S298 (cal/mol*K) = -12.35
G298 (kcal/mol) = 6.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(421), SX(426); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(421)=CO*(14)+SX(426) 7.380000e+20 0.000 10.778
1301. CO2*(15) + SX(421) ⇔ CO*(14) + SX(423) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+11.0+12.9+13.9
SurfaceArrhenius(A=(7.38e+16,'m^2/(mol*s)'), n=0, Ea=(112.813,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 110.6 to 112.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.43
S298 (cal/mol*K) = -12.23
G298 (kcal/mol) = 30.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(421), SX(423); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 110.6 to 112.8 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(421)=CO*(14)+SX(423) 7.380000e+20 0.000 26.963
1302. HCO*(16) + SX(421) ⇔ X(1) + SX(469) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.2+5.8+9.8+11.8
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(229.86,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 226.8 to 229.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.22
S298 (cal/mol*K) = -0.40
G298 (kcal/mol) = 54.34
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(421), SX(469); HCO*(16), SX(469); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 226.8 to 229.9 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(421)=X(1)+SX(469) 6.096000e+21 0.000 54.938
1303. HCO*(16) + SX(421) ⇔ X(1) + SX(470) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.9+5.4+9.6+11.6
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(236.401,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 232.7 to 236.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.63
S298 (cal/mol*K) = -3.55
G298 (kcal/mol) = 56.69
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(470); SX(421), SX(470); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 232.7 to 236.4 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(421)=X(1)+SX(470) 6.096000e+21 0.000 56.501
1304. HCOO*(17) + SX(421) ⇔ X(1) + SX(471) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.1-2.1+4.5+7.8
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(381.414,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 376.3 to 381.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.94
S298 (cal/mol*K) = 2.67
G298 (kcal/mol) = 89.15
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(471); SX(421), SX(471); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 376.3 to 381.4 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(421)=X(1)+SX(471) 6.096000e+21 0.000 91.160
1305. COOH*(18) + SX(421) ⇔ X(1) + SX(472) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+8.4+11.5+13.1
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(180.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 40.90
S298 (cal/mol*K) = -3.82
G298 (kcal/mol) = 42.03
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(421), SX(472); COOH*(18), SX(472); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta COOH*(18)+SX(421)=X(1)+SX(472) 6.096000e+21 0.000 43.069
1306. COOH*(18) + SX(421) ⇔ X(1) + SX(473) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+7.1+10.7+12.5
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(204.138,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 202.4 to 204.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.38
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 49.90
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(473); SX(421), SX(473); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 202.4 to 204.1 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(421)=X(1)+SX(473) 6.096000e+21 0.000 48.790
1307. HCOOH*(19) + SX(421) ⇔ X(1) + SX(461) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 26.48
S298 (cal/mol*K) = 4.62
G298 (kcal/mol) = 25.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(421), SX(461); HCOOH*(19), SX(461); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW HCOOH*(19)+SX(421)=X(1)+SX(461) 6.250000e+24 -0.475 28.011
1308. HCOOH*(19) + SX(421) ⇔ X(1) + SX(462) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 24.09
S298 (cal/mol*K) = 3.34
G298 (kcal/mol) = 23.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(421), SX(462); HCOOH*(19), SX(462); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW HCOOH*(19)+SX(421)=X(1)+SX(462) 6.250000e+24 -0.475 28.011
1309. HCOOH*(19) + SX(421) ⇔ CO*(14) + SX(434) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.8+14.7+15.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(53.1969,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.21
S298 (cal/mol*K) = 1.20
G298 (kcal/mol) = 6.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(421), SX(434); HCOOH*(19), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(421)=CO*(14)+SX(434) 3.690000e+20 0.000 12.714
1310. HCOOH*(19) + SX(421) ⇔ CO*(14) + SX(435) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.7+12.0+13.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(131.933,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 127.8 to 131.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.53
S298 (cal/mol*K) = -0.65
G298 (kcal/mol) = 30.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(421), SX(435); HCOOH*(19), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 127.8 to 131.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(421)=CO*(14)+SX(435) 3.690000e+20 0.000 31.533
1311. CH2O*(20) + SX(421) ⇔ X(1) + SX(459) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 15.94
S298 (cal/mol*K) = -13.47
G298 (kcal/mol) = 19.95
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(421), SX(459); CH2O*(20), SX(459); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(421)=X(1)+SX(459) 6.250000e+24 -0.475 28.011
1312. CH2O*(20) + SX(421) ⇔ X(1) + SX(460) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -10.19
S298 (cal/mol*K) = -20.40
G298 (kcal/mol) = -4.11
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(421), SX(460); CH2O*(20), SX(460); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(421)=X(1)+SX(460) 6.250000e+24 -0.475 28.011
1313. CH2O*(20) + SX(421) ⇔ CO*(14) + SX(436) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+15.1+15.6+15.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(28.585,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -6.79
S298 (cal/mol*K) = -15.43
G298 (kcal/mol) = -2.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(421), SX(436); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(421)=CO*(14)+SX(436) 3.690000e+20 0.000 6.832
1314. CH2O*(20) + SX(421) ⇔ CO*(14) + SX(437) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.7+15.1+15.6+15.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(27.5308,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -7.39
S298 (cal/mol*K) = -22.81
G298 (kcal/mol) = -0.60
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(421), SX(437); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(421)=CO*(14)+SX(437) 3.690000e+20 0.000 6.580
1315. CH3O*(21) + SX(421) ⇔ X(1) + SX(474) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.6-2.9+4.0+7.4
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(396.031,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 392.0 to 396.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.70
S298 (cal/mol*K) = -1.22
G298 (kcal/mol) = 94.06
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(474); SX(421), SX(474); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 392.0 to 396.0 kJ/mol to match endothermicity of reaction. CH3O*(21)+SX(421)=X(1)+SX(474) 6.096000e+21 0.000 94.654
1316. CH3O2*(22) + SX(421) ⇔ X(1) + SX(475) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.4-3.8+3.4+7.0
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(413.252,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 406.4 to 413.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.13
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = 99.98
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(475); SX(421), SX(475); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 406.4 to 413.3 kJ/mol to match endothermicity of reaction. CH3O2*(22)+SX(421)=X(1)+SX(475) 6.096000e+21 0.000 98.770
1318. SX(274) + SX(418) ⇔ COXX(63) + SX(421) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -113.71
S298 (cal/mol*K) = 0.83
G298 (kcal/mol) = -113.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(274), SX(421); SX(418), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(274)+SX(418)=COXX(63)+SX(421) 1.845000e+20 0.000 0.000
1319. X(1) + SX(476) ⇔ COXX(63) + SX(421) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -29.55
S298 (cal/mol*K) = -2.96
G298 (kcal/mol) = -28.67
! Template reaction: Surface_Dissociation ! Flux pairs: SX(476), SX(421); SX(476), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(476)=COXX(63)+SX(421) 7.359755e+22 -0.106 6.489
1320. COXX(63) + SX(421) ⇔ X(1) + SX(477) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.0-5.1+2.5+6.3
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(437.982,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 432.2 to 438.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 103.31
S298 (cal/mol*K) = 17.44
G298 (kcal/mol) = 98.11
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(477); SX(421), SX(477); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 432.2 to 438.0 kJ/mol to match endothermicity of reaction. COXX(63)+SX(421)=X(1)+SX(477) 6.096000e+21 0.000 104.680
1321. SX(56) + SX(421) ⇔ X(1) + SX(478) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.1-6.2+1.8+5.8
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(458.332,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 454.9 to 458.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.73
S298 (cal/mol*K) = 17.69
G298 (kcal/mol) = 103.46
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(478); SX(421), SX(478); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 454.9 to 458.3 kJ/mol to match endothermicity of reaction. SX(56)+SX(421)=X(1)+SX(478) 6.096000e+21 0.000 109.544
1322. SX(56) + SX(421) ⇔ X(1) + SX(479) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.3-16.8-5.2+0.5
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(661.353,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 658.4 to 661.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 157.36
S298 (cal/mol*K) = 20.99
G298 (kcal/mol) = 151.11
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(479); SX(421), SX(479); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 658.4 to 661.4 kJ/mol to match endothermicity of reaction. SX(56)+SX(421)=X(1)+SX(479) 6.096000e+21 0.000 158.067
1323. CHOX2(64) + SX(421) ⇔ CO*(14) + SX(446) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -9.96
S298 (cal/mol*K) = -1.96
G298 (kcal/mol) = -9.37
! Template reaction: Surface_Abstraction ! Flux pairs: SX(421), CO*(14); CHOX2(64), SX(446); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(421)=CO*(14)+SX(446) 2.780000e+21 0.101 4.541
1324. SX(339) + SX(418) ⇔ CHOX2(64) + SX(421) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -68.43
S298 (cal/mol*K) = -1.22
G298 (kcal/mol) = -68.07
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(339), SX(421); SX(418), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(339)+SX(418)=CHOX2(64)+SX(421) 1.845000e+20 0.000 0.000
1325. X(1) + SX(480) ⇔ CHOX2(64) + SX(421) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.79
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = -8.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(480), SX(421); SX(480), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(480)=CHOX2(64)+SX(421) 7.359755e+22 -0.106 6.489
1326. CHOX2(64) + SX(421) ⇔ X(1) + SX(481) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.6-8.4+0.3+4.7
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(501.36,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 499.5 to 501.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 119.39
S298 (cal/mol*K) = 7.68
G298 (kcal/mol) = 117.10
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(481); SX(421), SX(481); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 499.5 to 501.4 kJ/mol to match endothermicity of reaction. CHOX2(64)+SX(421)=X(1)+SX(481) 6.096000e+21 0.000 119.828
1327. CH3OX(49) + SX(421) ⇔ X(1) + SX(482) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3+3.2+8.1+10.5
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(278.406,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 276.5 to 278.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.08
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = 66.17
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(49), SX(482); SX(421), SX(482); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 276.5 to 278.4 kJ/mol to match endothermicity of reaction. CH3OX(49)+SX(421)=X(1)+SX(482) 6.096000e+21 0.000 66.541
1328. CH2OX2(55) + SX(421) ⇔ X(1) + SX(483) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+7.5+10.9+12.7
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(196.441,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 194.5 to 196.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.49
S298 (cal/mol*K) = 4.13
G298 (kcal/mol) = 45.26
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(483); SX(421), SX(483); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 194.5 to 196.4 kJ/mol to match endothermicity of reaction. CH2OX2(55)+SX(421)=X(1)+SX(483) 6.096000e+21 0.000 46.950
1329. CH2OX2(55) + SX(421) ⇔ X(1) + SX(484) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.7-3.4+3.6+7.2
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(406.331,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 404.3 to 406.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.63
S298 (cal/mol*K) = 11.97
G298 (kcal/mol) = 93.07
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(484); SX(421), SX(484); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 404.3 to 406.3 kJ/mol to match endothermicity of reaction. CH2OX2(55)+SX(421)=X(1)+SX(484) 6.096000e+21 0.000 97.116
1330. SX(387) + SX(421) ⇔ X(1) + SX(485) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.2+5.8+9.8+11.8
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(229.218,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 224.3 to 229.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.60
S298 (cal/mol*K) = -1.58
G298 (kcal/mol) = 54.07
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(421), SX(485); SX(387), SX(485); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 224.3 to 229.2 kJ/mol to match endothermicity of reaction. SX(387)+SX(421)=X(1)+SX(485) 6.096000e+21 0.000 54.785
1331. SX(387) + SX(421) ⇔ X(1) + SX(486) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.3+4.7+9.1+11.3
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(250.123,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 244.0 to 250.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.31
S298 (cal/mol*K) = -1.48
G298 (kcal/mol) = 58.75
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(486); SX(421), SX(486); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 244.0 to 250.1 kJ/mol to match endothermicity of reaction. SX(387)+SX(421)=X(1)+SX(486) 6.096000e+21 0.000 59.781
1332. SX(387) + SX(421) ⇔ X(1) + SX(487) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.6-2.9+4.0+7.4
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(395.856,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 389.1 to 395.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.01
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = 94.01
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(487); SX(421), SX(487); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 389.1 to 395.9 kJ/mol to match endothermicity of reaction. SX(387)+SX(421)=X(1)+SX(487) 6.096000e+21 0.000 94.612
1333. SX(421) + SX(421) ⇔ X(1) + SX(488) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+5.8+9.9+11.9
SurfaceArrhenius(A=(1.2192e+18,'m^2/(mol*s)'), n=0, Ea=(235.417,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_Beta Ea raised from 227.2 to 235.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.30
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = 55.10
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(421), SX(488); SX(421), SX(488); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_Beta ! Ea raised from 227.2 to 235.4 kJ/mol to match endothermicity of reaction. SX(421)+SX(421)=X(1)+SX(488) 1.219200e+22 0.000 56.266
1334. X(1) + S(489) ⇔ SX(213) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -51.92
S298 (cal/mol*K) = -36.89
G298 (kcal/mol) = -40.92
! Template reaction: Surface_Adsorption_Single ! Flux pairs: S(489), SX(213); X(1), SX(213); ! Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single X(1)+S(489)=SX(213) 8.500e-01 0.000 0.000 STICK
1335. OH*(12) + C2H2O(490) ⇔ SX(213) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;C=C] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -37.56
S298 (cal/mol*K) = -33.43
G298 (kcal/mol) = -27.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: OH*(12), SX(213); C2H2O(490), SX(213); ! Estimated using an average for rate rule [Adsorbate1;C=C] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+C2H2O(490)=SX(213) 5.000e-02 0.000 17.462 STICK
1336. H*(10) + S(491) ⇔ SX(213) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -52.38
S298 (cal/mol*K) = -34.63
G298 (kcal/mol) = -42.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: H*(10), SX(213); S(491), SX(213); ! Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+S(491)=SX(213) 5.000e-02 0.000 17.462 STICK
1337. SX(213) ⇔ SX(492) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+9.2+10.3+10.8
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 1.12
S298 (cal/mol*K) = 2.10
G298 (kcal/mol) = 0.50
! Template reaction: Surface_Migration ! Flux pairs: SX(213), SX(492); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! family: Surface_Migration SX(213)=SX(492) 2.500000e+12 0.000 14.465
1338. SX(213) ⇔ SX(493) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+9.5+10.6+11.1
SurfaceArrhenius(A=(5e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = -4.30
S298 (cal/mol*K) = -5.28
G298 (kcal/mol) = -2.73
! Template reaction: Surface_Migration ! Flux pairs: SX(213), SX(493); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration SX(213)=SX(493) 5.000000e+12 0.000 14.465
1339. OH*(12) + SX(418) ⇔ X(1) + SX(213) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C;Adsorbate1] for rate rule [C=C;HO*] Euclidian distance = 2.8284271247461903 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -25.01
S298 (cal/mol*K) = -0.29
G298 (kcal/mol) = -24.93
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(418), SX(213); OH*(12), SX(213); ! Estimated using template [C;Adsorbate1] for rate rule [C=C;HO*] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Addition_Single_vdW OH*(12)+SX(418)=X(1)+SX(213) 3.125000e+24 -0.475 28.011
1340. H*(10) + SX(494) ⇔ X(1) + SX(213) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C;H*] for rate rule [C=C;H*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -39.83
S298 (cal/mol*K) = -1.49
G298 (kcal/mol) = -39.39
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(494), SX(213); H*(10), SX(213); ! Estimated using template [C;H*] for rate rule [C=C;H*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW H*(10)+SX(494)=X(1)+SX(213) 3.125000e+24 -0.475 28.011
1341. X(1) + SX(213) ⇔ SX(295) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+14.2+15.3+15.9
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(58.9774,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate Ea raised from 58.5 to 59.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.98
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = 16.67
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), SX(295); SX(213), SX(295); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate ! Ea raised from 58.5 to 59.0 kJ/mol to match endothermicity of reaction. X(1)+SX(213)=SX(295) 4.270000e+19 0.549 14.096
1342. CO2(4) + SX(213) ⇔ SX(495) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(156.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 154.2 to 156.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.86
S298 (cal/mol*K) = -24.82
G298 (kcal/mol) = 44.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(495); SX(213), SX(495); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 154.2 to 156.2 kJ/mol to match endothermicity of reaction. CO2(4)+SX(213)=SX(495) 1.000e-01 0.000 37.341 STICK
1343. CO2(4) + SX(213) ⇔ SX(496) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(166.757,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 163.1 to 166.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.98
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = 45.22
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(496); SX(213), SX(496); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 163.1 to 166.8 kJ/mol to match endothermicity of reaction. CO2(4)+SX(213)=SX(496) 1.000e-01 0.000 39.856 STICK
1344. CH2O(6) + SX(213) ⇔ SX(497) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.46
S298 (cal/mol*K) = -35.45
G298 (kcal/mol) = 18.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(497); SX(213), SX(497); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(213)=SX(497) 5.000e-02 0.000 17.462 STICK
1345. CH2O(6) + SX(213) ⇔ SX(498) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -18.67
S298 (cal/mol*K) = -38.65
G298 (kcal/mol) = -7.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(498); SX(213), SX(498); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(213)=SX(498) 5.000e-02 0.000 17.462 STICK
1346. HCOOH(7) + SX(213) ⇔ SX(499) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(77.5634,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 75.1 to 77.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.94
S298 (cal/mol*K) = -24.32
G298 (kcal/mol) = 25.19
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(499); SX(213), SX(499); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 75.1 to 77.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(213)=SX(499) 5.000e-02 0.000 18.538 STICK
1347. HCOOH(7) + SX(213) ⇔ SX(500) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.55
S298 (cal/mol*K) = -28.59
G298 (kcal/mol) = 24.07
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(500); SX(213), SX(500); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(213)=SX(500) 5.000e-02 0.000 17.462 STICK
1348. SX(213) + HCOOCH3(9) ⇔ SX(501) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(80.5732,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 78.5 to 80.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.75
S298 (cal/mol*K) = -26.30
G298 (kcal/mol) = 26.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(501); SX(213), SX(501); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 78.5 to 80.6 kJ/mol to match endothermicity of reaction. SX(213)+HCOOCH3(9)=SX(501) 5.000e-02 0.000 19.257 STICK
1349. SX(213) + HCOOCH3(9) ⇔ SX(502) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.36
S298 (cal/mol*K) = -30.58
G298 (kcal/mol) = 25.47
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(502); SX(213), SX(502); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(213)+HCOOCH3(9)=SX(502) 5.000e-02 0.000 17.462 STICK
1350. X(1) + X(1) + C2H4O2(75) ⇔ H*(10) + SX(213) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -17.54
S298 (cal/mol*K) = -34.74
G298 (kcal/mol) = -7.19
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(75), SX(213); X(1), H*(10); X(1), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O2(75)=H*(10)+SX(213) 7.500e-03 0.000 1.195 STICK
1351. H*(10) + SX(213) ⇔ X(1) + SX(503) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+5.3+9.4+11.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(232.72,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 55.62
S298 (cal/mol*K) = 2.42
G298 (kcal/mol) = 54.90
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(503); SX(213), SX(503); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta H*(10)+SX(213)=X(1)+SX(503) 3.048000e+21 0.000 55.621
1352. X(1) + SX(227) ⇔ H*(10) + SX(213) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.9+14.9+15.4
SurfaceArrhenius(A=(3.85e+20,'cm^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -6.45
S298 (cal/mol*K) = -5.91
G298 (kcal/mol) = -4.69
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(227), H*(10); SX(227), SX(213); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(227)=H*(10)+SX(213) 3.850000e+20 0.087 13.337
1353. H2O*(13) + SX(418) ⇔ H*(10) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -6.39
S298 (cal/mol*K) = -13.10
G298 (kcal/mol) = -2.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(418), SX(213); H2O*(13), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+SX(418)=H*(10)+SX(213) 2.000000e+17 0.000 0.000
1354. H2X(53) + SX(494) ⇔ H*(10) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;H-H] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -42.88
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = -36.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(213); H2X(53), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;H-H] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(53)+SX(494)=H*(10)+SX(213) 2.000000e+17 0.000 0.000
1355. HO2X(187) + SX(418) ⇔ O*(11) + SX(213) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -75.11
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -73.14
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(418), SX(213); HO2X(187), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HO2X(187)+SX(418)=O*(11)+SX(213) 1.845000e+20 0.000 0.000
1356. OH*(12) + SX(494) ⇔ O*(11) + SX(213) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -43.25
S298 (cal/mol*K) = -5.91
G298 (kcal/mol) = -41.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(494), SX(213); OH*(12), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+SX(494)=O*(11)+SX(213) 1.845000e+20 0.000 0.000
1357. X(1) + SX(217) ⇔ O*(11) + SX(213) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C=O;VacantSite] Euclidian distance = 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.10
S298 (cal/mol*K) = -7.18
G298 (kcal/mol) = 2.24
! Template reaction: Surface_Dissociation ! Flux pairs: SX(217), SX(213); SX(217), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C=O;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Dissociation X(1)+SX(217)=O*(11)+SX(213) 2.250000e+20 0.188 7.075
1358. CO*(14) + SX(184) ⇔ OH*(12) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.52
S298 (cal/mol*K) = -23.88
G298 (kcal/mol) = 12.64
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), SX(213); CO*(14), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(184)=OH*(12)+SX(213) 8.140000e+24 -0.274 52.199
1359. O*(11) + SX(227) ⇔ OH*(12) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.03
S298 (cal/mol*K) = -1.50
G298 (kcal/mol) = -2.59
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(227), SX(213); O*(11), OH*(12); ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(227)=OH*(12)+SX(213) 1.405000e+24 -0.101 22.156
1360. X(1) + X(1) + C2H4O3(96) ⇔ OH*(12) + SX(213) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(16.2484,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 3.88
S298 (cal/mol*K) = -36.09
G298 (kcal/mol) = 14.64
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(96), SX(213); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O3(96)=OH*(12)+SX(213) 7.500e-03 0.000 3.883 STICK
1361. OH*(12) + SX(213) ⇔ X(1) + SX(504) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.5-3.5+3.5+7.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(402.266,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 401.1 to 402.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.87
S298 (cal/mol*K) = -1.86
G298 (kcal/mol) = 96.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(504); SX(213), SX(504); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 401.1 to 402.3 kJ/mol to match endothermicity of reaction. OH*(12)+SX(213)=X(1)+SX(504) 3.048000e+21 0.000 96.144
1362. X(1) + SX(242) ⇔ OH*(12) + SX(213) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 14.97
S298 (cal/mol*K) = -7.26
G298 (kcal/mol) = 17.14
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(242), SX(213); SX(242), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(242)=OH*(12)+SX(213) 5.420154e+21 0.043 16.108
1363. H2O2X(191) + SX(418) ⇔ OH*(12) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;HO-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -61.13
S298 (cal/mol*K) = -10.92
G298 (kcal/mol) = -57.87
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(418), SX(213); H2O2X(191), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;HO-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O2X(191)+SX(418)=OH*(12)+SX(213) 2.000000e+17 0.000 0.000
1364. H2O*(13) + SX(494) ⇔ OH*(12) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -21.20
S298 (cal/mol*K) = -14.30
G298 (kcal/mol) = -16.94
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(213); H2O*(13), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+SX(494)=OH*(12)+SX(213) 2.000000e+17 0.000 0.000
1365. OH*(12) + SX(227) ⇔ H2O*(13) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -52.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -25.08
S298 (cal/mol*K) = 6.89
G298 (kcal/mol) = -27.13
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), SX(213); OH*(12), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -52.5 to 0.0 kJ/mol. OH*(12)+SX(227)=H2O*(13)+SX(213) 1.000000e+17 0.000 0.000
1366. H*(10) + SX(242) ⇔ H2O*(13) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -7.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -3.65
S298 (cal/mol*K) = 5.54
G298 (kcal/mol) = -5.31
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(242), SX(213); H*(10), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -7.6 to 0.0 kJ/mol. H*(10)+SX(242)=H2O*(13)+SX(213) 1.000000e+17 0.000 0.000
1367. COOH*(18) + SX(418) ⇔ CO*(14) + SX(213) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+16.0+16.1+16.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(5.91591,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -19.69
S298 (cal/mol*K) = -6.36
G298 (kcal/mol) = -17.80
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(418), SX(213); COOH*(18), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+SX(418)=CO*(14)+SX(213) 1.845000e+20 0.000 1.414
1368. HCO*(16) + SX(494) ⇔ CO*(14) + SX(213) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -44.09
S298 (cal/mol*K) = -8.04
G298 (kcal/mol) = -41.69
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(494), SX(213); HCO*(16), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+SX(494)=CO*(14)+SX(213) 1.845000e+20 0.000 0.000
1369. X(1) + SX(505) ⇔ CO*(14) + SX(213) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -22.42
S298 (cal/mol*K) = -7.78
G298 (kcal/mol) = -20.10
! Template reaction: Surface_Dissociation ! Flux pairs: SX(505), SX(213); SX(505), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(505)=CO*(14)+SX(213) 7.359755e+22 -0.106 6.489
1370. CO*(14) + SX(213) ⇔ X(1) + SX(506) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.0-14.8-4.0+1.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(617.439,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 147.57
S298 (cal/mol*K) = -19.63
G298 (kcal/mol) = 153.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(213), SX(506); CO*(14), SX(506); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+SX(213)=X(1)+SX(506) 3.048000e+21 0.000 147.571
1371. CO2*(15) + SX(213) ⇔ X(1) + SX(495) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+11.5+14.1+15.3
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(149.886,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 35.82
S298 (cal/mol*K) = -1.62
G298 (kcal/mol) = 36.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(213), SX(495); CO2*(15), SX(495); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(213)=X(1)+SX(495) 6.250000e+24 -0.475 35.824
1372. CO2*(15) + SX(213) ⇔ X(1) + SX(496) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+11.0+13.7+15.1
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(159.499,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 158.7 to 159.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.94
S298 (cal/mol*K) = 2.25
G298 (kcal/mol) = 37.27
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(213), SX(496); CO2*(15), SX(496); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 158.7 to 159.5 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(213)=X(1)+SX(496) 6.250000e+24 -0.475 38.121
1373. CO2*(15) + SX(213) ⇔ CO*(14) + SX(217) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+13.8+14.8+15.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(52.1427,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.61
S298 (cal/mol*K) = -8.14
G298 (kcal/mol) = 9.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(213), SX(217); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(213)=CO*(14)+SX(217) 3.690000e+20 0.000 12.462
1374. CO2*(15) + SX(213) ⇔ CO*(14) + SX(214) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+11.6+13.2+14.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(95.547,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 95.4 to 95.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.81
S298 (cal/mol*K) = -10.59
G298 (kcal/mol) = 25.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(213), SX(214); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 95.4 to 95.5 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(213)=CO*(14)+SX(214) 3.690000e+20 0.000 22.836
1375. CO*(14) + SX(227) ⇔ HCO*(16) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.19
S298 (cal/mol*K) = 0.64
G298 (kcal/mol) = -2.39
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(227), SX(213); CO*(14), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(227)=HCO*(16)+SX(213) 1.405000e+24 -0.101 22.156 DUPLICATE
1376. CO*(14) + SX(227) ⇔ HCO*(16) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.19
S298 (cal/mol*K) = 0.64
G298 (kcal/mol) = -2.39
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(227), SX(213); CO*(14), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(227)=HCO*(16)+SX(213) 1.405000e+24 -0.101 22.156 DUPLICATE
1377. X(1) + X(1) + S(507) ⇔ HCO*(16) + SX(213) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -34.36
S298 (cal/mol*K) = -35.11
G298 (kcal/mol) = -23.90
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(507), SX(213); X(1), HCO*(16); X(1), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(507)=HCO*(16)+SX(213) 1.500e-02 0.000 1.195 STICK
1378. HCO*(16) + SX(213) ⇔ X(1) + SX(508) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.1+4.7+9.0+11.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(244.48,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 243.6 to 244.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.23
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = 58.84
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(213), SX(508); HCO*(16), SX(508); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 243.6 to 244.5 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(213)=X(1)+SX(508) 3.048000e+21 0.000 58.432
1379. HCO*(16) + SX(213) ⇔ X(1) + SX(509) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.4+4.5+8.8+11.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(248.228,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 247.9 to 248.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.26
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = 60.07
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(509); SX(213), SX(509); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 247.9 to 248.2 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(213)=X(1)+SX(509) 3.048000e+21 0.000 59.328
1380. X(1) + SX(510) ⇔ HCO*(16) + SX(213) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -23.27
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -21.40
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(510), SX(213); SX(510), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(510)=HCO*(16)+SX(213) 5.420154e+21 0.043 16.108
1381. HCOOH*(19) + SX(418) ⇔ HCO*(16) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -5.55
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -5.22
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(418), SX(213); HCOOH*(19), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+SX(418)=HCO*(16)+SX(213) 1.000000e+17 0.000 0.000
1382. CH2O*(20) + SX(494) ⇔ HCO*(16) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -45.29
S298 (cal/mol*K) = -16.43
G298 (kcal/mol) = -40.39
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(213); CH2O*(20), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(494)=HCO*(16)+SX(213) 2.000000e+17 0.000 0.000
1383. CO*(14) + SX(229) ⇔ HCOO*(17) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.60
S298 (cal/mol*K) = -29.77
G298 (kcal/mol) = 0.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(229), SX(213); CO*(14), HCOO*(17); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+SX(229)=HCOO*(17)+SX(213) 4.070000e+24 -0.274 52.199
1384. O*(11) + SX(510) ⇔ HCOO*(17) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -32.89
S298 (cal/mol*K) = -12.06
G298 (kcal/mol) = -29.30
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(510), SX(213); O*(11), HCOO*(17); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(510)=HCOO*(17)+SX(213) 1.405000e+24 -0.101 22.156
1385. X(1) + X(1) + S(511) ⇔ HCOO*(17) + SX(213) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -26.13
S298 (cal/mol*K) = -49.53
G298 (kcal/mol) = -11.37
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(511), SX(213); X(1), HCOO*(17); X(1), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(511)=HCOO*(17)+SX(213) 7.500e-03 0.000 1.195 STICK
1386. HCOO*(17) + SX(213) ⇔ X(1) + SX(512) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.6-3.1+3.8+7.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(393.241,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 391.5 to 393.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.57
S298 (cal/mol*K) = 3.49
G298 (kcal/mol) = 92.53
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(512); SX(213), SX(512); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 391.5 to 393.2 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(213)=X(1)+SX(512) 3.048000e+21 0.000 93.987
1387. X(1) + SX(513) ⇔ HCOO*(17) + SX(213) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -15.04
S298 (cal/mol*K) = -20.70
G298 (kcal/mol) = -8.87
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(513), SX(213); SX(513), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(513)=HCOO*(17)+SX(213) 5.420154e+21 0.043 16.108
1388. CO2*(15) + SX(227) ⇔ HCOO*(17) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -5.11
S298 (cal/mol*K) = -20.46
G298 (kcal/mol) = 0.99
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(227), SX(213); CO2*(15), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(227)=HCOO*(17)+SX(213) 2.000000e+17 0.000 0.000
1389. SX(195) + SX(418) ⇔ HCOO*(17) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-O] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -79.27
S298 (cal/mol*K) = -11.27
G298 (kcal/mol) = -75.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(418), SX(213); SX(195), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-O] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(195)+SX(418)=HCOO*(17)+SX(213) 1.000000e+17 0.000 0.000
1390. HCOOH*(19) + SX(494) ⇔ HCOO*(17) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -33.42
S298 (cal/mol*K) = -12.52
G298 (kcal/mol) = -29.69
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(213); HCOOH*(19), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+SX(494)=HCOO*(17)+SX(213) 1.000000e+17 0.000 0.000
1391. CO*(14) + SX(242) ⇔ COOH*(18) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.65
S298 (cal/mol*K) = -1.19
G298 (kcal/mol) = 10.01
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(242), SX(213); CO*(14), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(242)=COOH*(18)+SX(213) 1.405000e+24 -0.101 22.156 DUPLICATE
1392. CO*(14) + SX(242) ⇔ COOH*(18) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.65
S298 (cal/mol*K) = -1.19
G298 (kcal/mol) = 10.01
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(242), SX(213); CO*(14), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+SX(242)=COOH*(18)+SX(213) 1.405000e+24 -0.101 22.156 DUPLICATE
1393. X(1) + X(1) + S(514) ⇔ COOH*(18) + SX(213) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -21.90
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -11.88
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(514), SX(213); X(1), COOH*(18); X(1), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(514)=COOH*(18)+SX(213) 1.500e-02 0.000 1.195 STICK
1394. COOH*(18) + SX(213) ⇔ X(1) + SX(515) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+7.6+10.9+12.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(189.582,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 189.3 to 189.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.91
S298 (cal/mol*K) = -8.42
G298 (kcal/mol) = 47.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(213), SX(515); COOH*(18), SX(515); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 189.3 to 189.6 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(213)=X(1)+SX(515) 3.048000e+21 0.000 45.311
1395. COOH*(18) + SX(213) ⇔ X(1) + SX(516) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.1+9.9+11.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(217.6,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 52.01
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = 53.28
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(516); SX(213), SX(516); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+SX(213)=X(1)+SX(516) 3.048000e+21 0.000 52.008
1396. X(1) + SX(517) ⇔ COOH*(18) + SX(213) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -10.81
S298 (cal/mol*K) = -4.80
G298 (kcal/mol) = -9.38
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(517), SX(213); SX(517), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(517)=COOH*(18)+SX(213) 5.420154e+21 0.043 16.108
1397. CO2*(15) + SX(227) ⇔ COOH*(18) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.64
S298 (cal/mol*K) = -10.75
G298 (kcal/mol) = 1.56
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(227), SX(213); CO2*(15), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(227)=COOH*(18)+SX(213) 2.000000e+17 0.000 0.000
1398. SX(198) + SX(418) ⇔ COOH*(18) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+12.8+13.0+13.1
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(9.44921,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 9.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.35
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = 0.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(418), SX(213); SX(198), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 9.4 kJ/mol to match endothermicity of reaction. SX(198)+SX(418)=COOH*(18)+SX(213) 2.000000e+17 0.000 2.258
1399. HCOOH*(19) + SX(494) ⇔ COOH*(18) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -29.95
S298 (cal/mol*K) = -2.80
G298 (kcal/mol) = -29.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(213); HCOOH*(19), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+SX(494)=COOH*(18)+SX(213) 1.000000e+17 0.000 0.000
1400. OH*(12) + SX(510) ⇔ HCOOH*(19) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -89.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -42.73
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = -41.10
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(510), SX(213); OH*(12), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -89.4 to 0.0 kJ/mol. OH*(12)+SX(510)=HCOOH*(19)+SX(213) 1.000000e+17 0.000 0.000
1401. HCOO*(17) + SX(227) ⇔ HCOOH*(19) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW Ea raised from -26.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.87
S298 (cal/mol*K) = 5.11
G298 (kcal/mol) = -14.39
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), SX(213); HCOO*(17), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -26.9 to 0.0 kJ/mol. HCOO*(17)+SX(227)=HCOOH*(19)+SX(213) 1.000000e+17 0.000 0.000
1402. HCO*(16) + SX(242) ⇔ HCOOH*(19) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -9.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.49
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = -2.57
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(242), SX(213); HCO*(16), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -9.4 to 0.0 kJ/mol. HCO*(16)+SX(242)=HCOOH*(19)+SX(213) 1.000000e+17 0.000 0.000
1403. COOH*(18) + SX(227) ⇔ HCOOH*(19) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -34.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.34
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = -14.96
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), SX(213); COOH*(18), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -34.2 to 0.0 kJ/mol. COOH*(18)+SX(227)=HCOOH*(19)+SX(213) 1.000000e+17 0.000 0.000
1404. H*(10) + SX(517) ⇔ HCOOH*(19) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -43.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -20.69
S298 (cal/mol*K) = -3.49
G298 (kcal/mol) = -19.65
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(517), SX(213); H*(10), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -43.3 to 0.0 kJ/mol. H*(10)+SX(517)=HCOOH*(19)+SX(213) 1.000000e+17 0.000 0.000
1405. H*(10) + SX(513) ⇔ HCOOH*(19) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -44.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.46
S298 (cal/mol*K) = -9.67
G298 (kcal/mol) = -18.58
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(513), SX(213); H*(10), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -44.9 to 0.0 kJ/mol. H*(10)+SX(513)=HCOOH*(19)+SX(213) 1.000000e+17 0.000 0.000
1406. HCOOH*(19) + SX(213) ⇔ X(1) + SX(499) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+12.3+14.5+15.5
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(129.988,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 127.6 to 130.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.49
S298 (cal/mol*K) = 8.82
G298 (kcal/mol) = 27.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(213), SX(499); HCOOH*(19), SX(499); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 127.6 to 130.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(213)=X(1)+SX(499) 3.125000e+24 -0.475 31.068
1407. HCOOH*(19) + SX(213) ⇔ X(1) + SX(500) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+12.7+14.8+15.8
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(121.254,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 117.6 to 121.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.10
S298 (cal/mol*K) = 4.55
G298 (kcal/mol) = 26.75
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(213), SX(500); HCOOH*(19), SX(500); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 117.6 to 121.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(213)=X(1)+SX(500) 3.125000e+24 -0.475 28.980
1408. HCOOH*(19) + SX(213) ⇔ CO*(14) + SX(247) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+13.2+14.2+14.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(59.5705,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.84
S298 (cal/mol*K) = 5.02
G298 (kcal/mol) = 9.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(213), SX(247); HCOOH*(19), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(213)=CO*(14)+SX(247) 1.845000e+20 0.000 14.238
1409. HCOOH*(19) + SX(213) ⇔ CO*(14) + SX(248) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+10.3+12.3+13.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(114.477,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 113.7 to 114.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.16
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = 27.64
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(213), SX(248); HCOOH*(19), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 113.7 to 114.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(213)=CO*(14)+SX(248) 1.845000e+20 0.000 27.361
1410. HCO*(16) + SX(227) ⇔ CH2O*(20) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -2.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.00
S298 (cal/mol*K) = 9.03
G298 (kcal/mol) = -3.69
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), SX(213); HCO*(16), CH2O*(20); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -2.1 to 0.0 kJ/mol. HCO*(16)+SX(227)=CH2O*(20)+SX(213) 1.000000e+17 0.000 0.000
1411. H*(10) + SX(510) ⇔ CH2O*(20) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -37.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.81
S298 (cal/mol*K) = 8.66
G298 (kcal/mol) = -20.39
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(510), SX(213); H*(10), CH2O*(20); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.3 to 0.0 kJ/mol. H*(10)+SX(510)=CH2O*(20)+SX(213) 1.000000e+17 0.000 0.000
1412. CH2O*(20) + SX(213) ⇔ X(1) + SX(497) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.95
S298 (cal/mol*K) = -15.98
G298 (kcal/mol) = 24.71
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(213), SX(497); CH2O*(20), SX(497); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(213)=X(1)+SX(497) 3.125000e+24 -0.475 28.011
1413. CH2O*(20) + SX(213) ⇔ X(1) + SX(498) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -6.18
S298 (cal/mol*K) = -19.19
G298 (kcal/mol) = -0.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(213), SX(498); CH2O*(20), SX(498); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(213)=X(1)+SX(498) 3.125000e+24 -0.475 28.011
1414. CH2O*(20) + SX(213) ⇔ CO*(14) + SX(251) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.2+14.9+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(39.0859,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.82
S298 (cal/mol*K) = -25.69
G298 (kcal/mol) = 6.84
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(213), SX(251); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(213)=CO*(14)+SX(251) 1.845000e+20 0.000 9.342
1415. CH2O*(20) + SX(213) ⇔ CO*(14) + SX(252) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+15.0+15.4+15.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(25.1458,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -8.75
S298 (cal/mol*K) = -23.23
G298 (kcal/mol) = -1.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(213), SX(252); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(213)=CO*(14)+SX(252) 1.845000e+20 0.000 6.010
1416. CO*(14) + SX(256) ⇔ CH3O*(21) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.30
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = 11.15
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(256), SX(213); CO*(14), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+SX(256)=CH3O*(21)+SX(213) 4.070000e+24 -0.274 52.199
1417. O*(11) + SX(518) ⇔ CH3O*(21) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.18
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = 7.90
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(518), SX(213); O*(11), CH3O*(21); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(518)=CH3O*(21)+SX(213) 1.405000e+24 -0.101 22.156
1418. X(1) + X(1) + S(519) ⇔ CH3O*(21) + SX(213) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.73
S298 (cal/mol*K) = -37.82
G298 (kcal/mol) = 9.54
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(519), SX(213); X(1), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(519)=CH3O*(21)+SX(213) 7.500e-03 0.000 1.195 STICK
1419. CH3O*(21) + SX(213) ⇔ X(1) + SX(520) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.1-3.8+3.3+6.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(407.858,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 407.2 to 407.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.32
S298 (cal/mol*K) = -0.40
G298 (kcal/mol) = 97.44
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(520); SX(213), SX(520); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 407.2 to 407.9 kJ/mol to match endothermicity of reaction. CH3O*(21)+SX(213)=X(1)+SX(520) 3.048000e+21 0.000 97.480
1420. X(1) + SX(521) ⇔ CH3O*(21) + SX(213) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 9.36
S298 (cal/mol*K) = -8.99
G298 (kcal/mol) = 12.04
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(521), SX(213); SX(521), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(521)=CH3O*(21)+SX(213) 5.420154e+21 0.043 16.108
1421. CH2O*(20) + SX(227) ⇔ CH3O*(21) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -7.77
S298 (cal/mol*K) = -23.49
G298 (kcal/mol) = -0.77
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(227), SX(213); CH2O*(20), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(227)=CH3O*(21)+SX(213) 1.000000e+17 0.000 0.000
1422. SX(200) + SX(418) ⇔ CH3O*(21) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-O] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -76.37
S298 (cal/mol*K) = -31.36
G298 (kcal/mol) = -67.02
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(418), SX(213); SX(200), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-O] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(200)+SX(418)=CH3O*(21)+SX(213) 1.000000e+17 0.000 0.000
1423. CH3OH*(23) + SX(494) ⇔ CH3O*(21) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -26.05
S298 (cal/mol*K) = -12.53
G298 (kcal/mol) = -22.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(213); CH3OH*(23), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH3OH*(23)+SX(494)=CH3O*(21)+SX(213) 1.000000e+17 0.000 0.000
1424. CO*(14) + SX(259) ⇔ CH3O2*(22) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.83
S298 (cal/mol*K) = -15.05
G298 (kcal/mol) = 2.66
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(259), SX(213); CO*(14), CH3O2*(22); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(259)=CH3O2*(22)+SX(213) 8.140000e+24 -0.274 52.199
1425. O*(11) + SX(522) ⇔ CH3O2*(22) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.65
S298 (cal/mol*K) = 0.69
G298 (kcal/mol) = -8.85
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(522), SX(213); O*(11), CH3O2*(22); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(522)=CH3O2*(22)+SX(213) 2.810000e+24 -0.101 22.156
1426. X(1) + X(1) + S(523) ⇔ CH3O2*(22) + SX(213) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.16
S298 (cal/mol*K) = -29.49
G298 (kcal/mol) = 3.62
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(523), SX(213); X(1), CH3O2*(22); X(1), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(523)=CH3O2*(22)+SX(213) 7.500e-03 0.000 1.195 STICK
1427. CH3O2*(22) + SX(213) ⇔ X(1) + SX(524) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.9-4.7+2.7+6.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(425.079,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 421.6 to 425.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 100.76
S298 (cal/mol*K) = -8.73
G298 (kcal/mol) = 103.36
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(524); SX(213), SX(524); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 421.6 to 425.1 kJ/mol to match endothermicity of reaction. CH3O2*(22)+SX(213)=X(1)+SX(524) 3.048000e+21 0.000 101.596
1428. X(1) + SX(525) ⇔ CH3O2*(22) + SX(213) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 5.93
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = 6.12
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(525), SX(213); SX(525), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(525)=CH3O2*(22)+SX(213) 5.420154e+21 0.043 16.108
1429. CH2O*(20) + SX(242) ⇔ CH3O2*(22) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+12.2+12.5+12.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(14.4584,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 14.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.16
S298 (cal/mol*K) = -18.22
G298 (kcal/mol) = 9.59
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(242), SX(213); CH2O*(20), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 14.5 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(242)=CH3O2*(22)+SX(213) 1.000000e+17 0.000 3.456
1430. HCOOH*(19) + SX(227) ⇔ CH3O2*(22) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+11.4+11.9+12.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(30.8029,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 30.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.65
S298 (cal/mol*K) = -2.76
G298 (kcal/mol) = 8.47
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(227), SX(213); HCOOH*(19), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 30.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(227)=CH3O2*(22)+SX(213) 1.000000e+17 0.000 7.362
1431. SX(202) + SX(418) ⇔ CH3O2*(22) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-O] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -80.54
S298 (cal/mol*K) = -26.79
G298 (kcal/mol) = -72.56
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(418), SX(213); SX(202), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-O] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(202)+SX(418)=CH3O2*(22)+SX(213) 1.000000e+17 0.000 0.000
1432. SX(184) + SX(494) ⇔ CH3O2*(22) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -38.84
S298 (cal/mol*K) = -26.29
G298 (kcal/mol) = -31.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(213); SX(184), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(184)+SX(494)=CH3O2*(22)+SX(213) 2.000000e+17 0.000 0.000
1433. OH*(12) + SX(518) ⇔ CH3OH*(23) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -23.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.02
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = -11.27
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(518), SX(213); OH*(12), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -23.0 to 0.0 kJ/mol. OH*(12)+SX(518)=CH3OH*(23)+SX(213) 1.000000e+17 0.000 0.000
1434. CH3O*(21) + SX(227) ⇔ CH3OH*(23) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW Ea raised from -42.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -20.23
S298 (cal/mol*K) = 5.13
G298 (kcal/mol) = -21.76
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), SX(213); CH3O*(21), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -42.3 to 0.0 kJ/mol. CH3O*(21)+SX(227)=CH3OH*(23)+SX(213) 1.000000e+17 0.000 0.000
1435. CH3X(35) + SX(242) ⇔ CH3OH*(23) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -6.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -3.10
S298 (cal/mol*K) = -1.55
G298 (kcal/mol) = -2.63
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(242), SX(213); CH3X(35), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -6.5 to 0.0 kJ/mol. CH3X(35)+SX(242)=CH3OH*(23)+SX(213) 1.000000e+17 0.000 0.000
1436. CH3OX(49) + SX(227) ⇔ CH3OH*(23) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -13.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.55
S298 (cal/mol*K) = 4.91
G298 (kcal/mol) = -8.01
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), SX(213); CH3OX(49), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -13.7 to 0.0 kJ/mol. CH3OX(49)+SX(227)=CH3OH*(23)+SX(213) 1.000000e+17 0.000 0.000
1437. H*(10) + SX(522) ⇔ CH3OH*(23) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -34.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.35
S298 (cal/mol*K) = 0.70
G298 (kcal/mol) = -16.55
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(522), SX(213); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -34.2 to 0.0 kJ/mol. H*(10)+SX(522)=CH3OH*(23)+SX(213) 2.000000e+17 0.000 0.000
1438. H*(10) + SX(521) ⇔ CH3OH*(23) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -9.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.42
S298 (cal/mol*K) = 2.05
G298 (kcal/mol) = -5.03
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(521), SX(213); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -9.2 to 0.0 kJ/mol. H*(10)+SX(521)=CH3OH*(23)+SX(213) 1.000000e+17 0.000 0.000
1439. H*(10) + SX(227) ⇔ H2X(53) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -7.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -3.41
S298 (cal/mol*K) = 15.42
G298 (kcal/mol) = -8.00
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), SX(213); H*(10), H2X(53); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -7.1 to 0.0 kJ/mol. H*(10)+SX(227)=H2X(53)+SX(213) 1.000000e+17 0.000 0.000
1440. CO*(14) + SX(295) ⇔ COXX(63) + SX(213) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.14
S298 (cal/mol*K) = 3.62
G298 (kcal/mol) = -12.22
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), SX(213); SX(295), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(295)=COXX(63)+SX(213) 1.390000e+21 0.101 4.541
1441. HOCOXX(65) + SX(418) ⇔ COXX(63) + SX(213) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -25.71
S298 (cal/mol*K) = -2.04
G298 (kcal/mol) = -25.10
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(418), SX(213); HOCOXX(65), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+SX(418)=COXX(63)+SX(213) 1.845000e+20 0.000 0.000
1442. CHOX2(64) + SX(494) ⇔ COXX(63) + SX(213) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -55.23
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -53.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(494), SX(213); CHOX2(64), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+SX(494)=COXX(63)+SX(213) 1.845000e+20 0.000 0.000
1443. X(1) + SX(526) ⇔ COXX(63) + SX(213) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -33.56
S298 (cal/mol*K) = -4.16
G298 (kcal/mol) = -32.32
! Template reaction: Surface_Dissociation ! Flux pairs: SX(526), SX(213); SX(526), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(526)=COXX(63)+SX(213) 7.359755e+22 -0.106 6.489
1444. COXX(63) + SX(213) ⇔ X(1) + SX(527) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.5-6.0+1.8+5.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(449.809,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 447.4 to 449.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 106.93
S298 (cal/mol*K) = 18.26
G298 (kcal/mol) = 101.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(527); SX(213), SX(527); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 447.4 to 449.8 kJ/mol to match endothermicity of reaction. COXX(63)+SX(213)=X(1)+SX(527) 3.048000e+21 0.000 107.507
1445. CHOX2(64) + SX(242) ⇔ SX(56) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -55.76
S298 (cal/mol*K) = -10.20
G298 (kcal/mol) = -52.72
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(242), SX(213); CHOX2(64), SX(56); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(242)=SX(56)+SX(213) 1.405000e+24 -0.101 22.156
1446. HOCOXX(65) + SX(227) ⇔ SX(56) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -62.48
S298 (cal/mol*K) = -7.65
G298 (kcal/mol) = -60.20
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(227), SX(213); HOCOXX(65), SX(56); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(227)=SX(56)+SX(213) 1.405000e+24 -0.101 22.156
1447. SX(56) + SX(213) ⇔ X(1) + SX(528) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.6-7.1+1.1+5.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(470.159,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 470.1 to 470.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 112.36
S298 (cal/mol*K) = 18.51
G298 (kcal/mol) = 106.84
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(528); SX(213), SX(528); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 470.1 to 470.2 kJ/mol to match endothermicity of reaction. SX(56)+SX(213)=X(1)+SX(528) 3.048000e+21 0.000 112.371
1448. SX(56) + SX(213) ⇔ X(1) + SX(529) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.9-17.7-6.0-0.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(673.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 160.99
S298 (cal/mol*K) = 21.81
G298 (kcal/mol) = 154.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(529); SX(213), SX(529); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(56)+SX(213)=X(1)+SX(529) 3.048000e+21 0.000 160.989
1449. CHOX2(64) + SX(213) ⇔ CO*(14) + SX(352) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.28
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -7.00
! Template reaction: Surface_Abstraction ! Flux pairs: SX(213), CO*(14); CHOX2(64), SX(352); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(213)=CO*(14)+SX(352) 1.390000e+21 0.101 4.541
1450. COXX(63) + SX(227) ⇔ CHOX2(64) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 8.95
S298 (cal/mol*K) = -2.97
G298 (kcal/mol) = 9.83
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(227), SX(213); COXX(63), CHOX2(64); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(227)=CHOX2(64)+SX(213) 1.405000e+24 -0.101 22.156
1451. SX(56) + SX(418) ⇔ CHOX2(64) + SX(213) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+6.1+9.5+11.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(194.03,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 191.3 to 194.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.72
S298 (cal/mol*K) = 2.64
G298 (kcal/mol) = 44.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(418), SX(213); SX(56), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 191.3 to 194.0 kJ/mol to match endothermicity of reaction. SX(56)+SX(418)=CHOX2(64)+SX(213) 1.845000e+20 0.000 46.374
1452. CH2OX2(55) + SX(494) ⇔ CHOX2(64) + SX(213) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+16.6+16.6+16.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -36.63
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = -35.17
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(494), SX(213); CH2OX2(55), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+SX(494)=CHOX2(64)+SX(213) 3.690000e+20 0.000 0.000
1453. X(1) + SX(530) ⇔ CHOX2(64) + SX(213) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -12.80
S298 (cal/mol*K) = -2.65
G298 (kcal/mol) = -12.01
! Template reaction: Surface_Dissociation ! Flux pairs: SX(530), SX(213); SX(530), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(530)=CHOX2(64)+SX(213) 7.359755e+22 -0.106 6.489
1454. CHOX2(64) + SX(213) ⇔ X(1) + SX(531) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.3-9.4-0.4+4.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(514.69,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 123.01
S298 (cal/mol*K) = 8.50
G298 (kcal/mol) = 120.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(531); SX(213), SX(531); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CHOX2(64)+SX(213)=X(1)+SX(531) 3.048000e+21 0.000 123.014
1455. CO*(14) + SX(372) ⇔ CH3OX(49) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.54
S298 (cal/mol*K) = -7.50
G298 (kcal/mol) = 4.78
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(372), SX(213); CO*(14), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(372)=CH3OX(49)+SX(213) 2.810000e+24 -0.101 22.156
1456. CH2X(36) + SX(242) ⇔ CH3OX(49) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -23.48
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -22.19
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(242), SX(213); CH2X(36), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CH2X(36)+SX(242)=CH3OX(49)+SX(213) 1.405000e+24 -0.101 22.156
1457. CH2OX(57) + SX(227) ⇔ CH3OX(49) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -33.57
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = -32.19
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(227), SX(213); CH2OX(57), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2OX(57)+SX(227)=CH3OX(49)+SX(213) 1.405000e+24 -0.101 22.156
1458. X(1) + X(1) + S(532) ⇔ CH3OX(49) + SX(213) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.03, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -27.34
S298 (cal/mol*K) = -38.96
G298 (kcal/mol) = -15.73
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(532), SX(213); X(1), CH3OX(49); X(1), CH3OX(49); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(532)=CH3OX(49)+SX(213) 3.000e-02 0.000 1.195 STICK
1459. CH3OX(49) + SX(213) ⇔ X(1) + SX(533) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0+2.2+7.3+9.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(291.655,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 69.71
S298 (cal/mol*K) = 0.51
G298 (kcal/mol) = 69.55
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(49), SX(533); SX(213), SX(533); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CH3OX(49)+SX(213)=X(1)+SX(533) 3.048000e+21 0.000 69.707
1460. X(1) + SX(522) ⇔ CH3OX(49) + SX(213) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.6+15.8+16.4
SurfaceArrhenius(A=(1.08403e+18,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -16.25
S298 (cal/mol*K) = -10.13
G298 (kcal/mol) = -13.23
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(522), SX(213); SX(522), CH3OX(49); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(522)=CH3OX(49)+SX(213) 1.084031e+22 0.043 16.108
1461. CH2O*(20) + SX(227) ⇔ CH3OX(49) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -21.45
S298 (cal/mol*K) = -23.27
G298 (kcal/mol) = -14.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(227), SX(213); CH2O*(20), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(227)=CH3OX(49)+SX(213) 1.000000e+17 0.000 0.000
1462. SX(184) + SX(418) ⇔ CH3OX(49) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -28.20
S298 (cal/mol*K) = -31.49
G298 (kcal/mol) = -18.82
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(418), SX(213); SX(184), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(184)+SX(418)=CH3OX(49)+SX(213) 2.000000e+17 0.000 0.000
1463. CH3OH*(23) + SX(494) ⇔ CH3OX(49) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -39.73
S298 (cal/mol*K) = -12.32
G298 (kcal/mol) = -36.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(213); CH3OH*(23), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH3OH*(23)+SX(494)=CH3OX(49)+SX(213) 3.000000e+17 0.000 0.000
1464. CHOX2(64) + SX(227) ⇔ CH2OX2(55) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.66
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = -8.90
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(227), SX(213); CHOX2(64), CH2OX2(55); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(227)=CH2OX2(55)+SX(213) 1.405000e+24 -0.101 22.156
1465. CH2OX2(55) + SX(213) ⇔ X(1) + SX(534) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+6.5+10.2+12.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(209.676,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 50.11
S298 (cal/mol*K) = 4.95
G298 (kcal/mol) = 48.64
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(534); SX(213), SX(534); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CH2OX2(55)+SX(213)=X(1)+SX(534) 3.048000e+21 0.000 50.114
1466. CH2OX2(55) + SX(213) ⇔ X(1) + SX(535) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.3-4.4+2.9+6.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(419.488,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 100.26
S298 (cal/mol*K) = 12.79
G298 (kcal/mol) = 96.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(535); SX(213), SX(535); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CH2OX2(55)+SX(213)=X(1)+SX(535) 3.048000e+21 0.000 100.260
1467. SX(387) + SX(213) ⇔ X(1) + SX(536) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0+4.7+9.0+11.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(243.922,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 241.1 to 243.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.61
S298 (cal/mol*K) = -0.38
G298 (kcal/mol) = 57.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(213), SX(536); SX(387), SX(536); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 241.1 to 243.9 kJ/mol to match endothermicity of reaction. SX(387)+SX(213)=X(1)+SX(536) 3.048000e+21 0.000 58.299
1468. SX(387) + SX(213) ⇔ X(1) + SX(537) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+3.8+8.4+10.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(261.95,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 259.2 to 262.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.94
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = 62.14
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(537); SX(213), SX(537); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 259.2 to 262.0 kJ/mol to match endothermicity of reaction. SX(387)+SX(213)=X(1)+SX(537) 3.048000e+21 0.000 62.608
1469. SX(387) + SX(213) ⇔ X(1) + SX(538) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.1-3.8+3.3+6.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(407.683,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 404.3 to 407.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.63
S298 (cal/mol*K) = -2.55
G298 (kcal/mol) = 97.39
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(538); SX(213), SX(538); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 404.3 to 407.7 kJ/mol to match endothermicity of reaction. SX(387)+SX(213)=X(1)+SX(538) 3.048000e+21 0.000 97.439
1470. SX(213) + SX(421) ⇔ X(1) + SX(539) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.3+4.7+9.1+11.3
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(250.12,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 244.0 to 250.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.31
S298 (cal/mol*K) = -1.48
G298 (kcal/mol) = 58.75
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(213), SX(539); SX(421), SX(539); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 244.0 to 250.1 kJ/mol to match endothermicity of reaction. SX(213)+SX(421)=X(1)+SX(539) 6.096000e+21 0.000 59.780
1471. SX(213) + SX(421) ⇔ X(1) + SX(540) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0+4.9+9.2+11.3
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(247.243,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 242.4 to 247.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.93
S298 (cal/mol*K) = -1.87
G298 (kcal/mol) = 58.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(421), SX(540); SX(213), SX(540); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 242.4 to 247.2 kJ/mol to match endothermicity of reaction. SX(213)+SX(421)=X(1)+SX(540) 6.096000e+21 0.000 59.093
1472. CO*(14) + SX(522) ⇔ SX(213) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.54
S298 (cal/mol*K) = -2.81
G298 (kcal/mol) = -6.71
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(522), SX(213); CO*(14), SX(213); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(522)=SX(213)+SX(213) 2.810000e+24 -0.101 22.156
1473. X(1) + X(1) + S(541) ⇔ SX(213) + SX(213) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -35.37
S298 (cal/mol*K) = -35.28
G298 (kcal/mol) = -24.85
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(541), SX(213); X(1), SX(213); X(1), SX(213); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(541)=SX(213)+SX(213) 1.500e-02 0.000 1.195 STICK
1474. SX(213) + SX(213) ⇔ X(1) + SX(542) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+3.8+8.4+10.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(261.947,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 259.2 to 261.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.94
S298 (cal/mol*K) = -0.66
G298 (kcal/mol) = 62.14
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(213), SX(542); SX(213), SX(542); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 259.2 to 261.9 kJ/mol to match endothermicity of reaction. SX(213)+SX(213)=X(1)+SX(542) 3.048000e+21 0.000 62.607
1475. X(1) + SX(543) ⇔ SX(213) + SX(213) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -24.28
S298 (cal/mol*K) = -6.45
G298 (kcal/mol) = -22.36
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(543), SX(213); SX(543), SX(213); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(543)=SX(213)+SX(213) 5.420154e+21 0.043 16.108
1476. SX(418) + SX(242) ⇔ SX(213) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -10.04
S298 (cal/mol*K) = -7.56
G298 (kcal/mol) = -7.79
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(242), SX(213); SX(418), SX(213); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW SX(418)+SX(242)=SX(213)+SX(213) 1.000000e+17 0.000 0.000
1477. SX(494) + SX(227) ⇔ SX(213) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -46.28
S298 (cal/mol*K) = -7.40
G298 (kcal/mol) = -44.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(227), SX(213); SX(494), SX(213); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW SX(494)+SX(227)=SX(213)+SX(213) 1.000000e+17 0.000 0.000
1478. X(1) + OCHCO(544) ⇔ SX(206) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -51.92
S298 (cal/mol*K) = -36.89
G298 (kcal/mol) = -40.92
! Template reaction: Surface_Adsorption_Single ! Flux pairs: OCHCO(544), SX(206); X(1), SX(206); ! Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single X(1)+OCHCO(544)=SX(206) 8.500e-01 0.000 0.000 STICK
1479. H*(10) + C2O2(203) ⇔ SX(206) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -82.60
S298 (cal/mol*K) = -61.36
G298 (kcal/mol) = -64.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: H*(10), SX(206); C2O2(203), SX(206); ! Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+C2O2(203)=SX(206) 1.000e-01 0.000 17.462 STICK
1480. H*(10) + C2O2X(205) ⇔ X(1) + SX(206) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C;H*] for rate rule [C=C;H*] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -74.66
S298 (cal/mol*K) = -40.88
G298 (kcal/mol) = -62.48
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: C2O2X(205), SX(206); H*(10), SX(206); ! Estimated using template [C;H*] for rate rule [C=C;H*] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW H*(10)+C2O2X(205)=X(1)+SX(206) 6.250000e+24 -0.475 28.011
1482. X(1) + SX(206) ⇔ SX(280) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+14.2+15.3+15.9
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(58.9774,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate Ea raised from 58.5 to 59.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.98
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = 16.67
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), SX(280); SX(206), SX(280); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate ! Ea raised from 58.5 to 59.0 kJ/mol to match endothermicity of reaction. X(1)+SX(206)=SX(280) 4.270000e+19 0.549 14.096
1483. CO2(4) + SX(206) ⇔ SX(545) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(167.858,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 165.7 to 167.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.60
S298 (cal/mol*K) = -24.46
G298 (kcal/mol) = 46.89
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(545); SX(206), SX(545); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 165.7 to 167.9 kJ/mol to match endothermicity of reaction. CO2(4)+SX(206)=SX(545) 1.000e-01 0.000 40.119 STICK
1484. CO2(4) + SX(206) ⇔ SX(546) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(171.504,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 167.6 to 171.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.07
S298 (cal/mol*K) = -23.18
G298 (kcal/mol) = 46.98
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(546); SX(206), SX(546); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 167.6 to 171.5 kJ/mol to match endothermicity of reaction. CO2(4)+SX(206)=SX(546) 1.000e-01 0.000 40.990 STICK
1485. CH2O(6) + SX(206) ⇔ SX(547) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 4.82
S298 (cal/mol*K) = -37.64
G298 (kcal/mol) = 16.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(547); SX(206), SX(547); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(206)=SX(547) 5.000e-02 0.000 17.462 STICK
1486. CH2O(6) + SX(206) ⇔ SX(548) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -17.57
S298 (cal/mol*K) = -40.88
G298 (kcal/mol) = -5.39
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(548); SX(206), SX(548); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(206)=SX(548) 5.000e-02 0.000 17.462 STICK
1487. HCOOH(7) + SX(206) ⇔ SX(549) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.30
S298 (cal/mol*K) = -26.51
G298 (kcal/mol) = 23.20
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(549); SX(206), SX(549); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(206)=SX(549) 5.000e-02 0.000 17.462 STICK
1488. HCOOH(7) + SX(206) ⇔ SX(550) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.5766,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 73.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.64
S298 (cal/mol*K) = -30.82
G298 (kcal/mol) = 25.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(550); SX(206), SX(550); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 73.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(206)=SX(550) 5.000e-02 0.000 17.585 STICK
1489. SX(206) + HCOOCH3(9) ⇔ SX(551) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.11
S298 (cal/mol*K) = -28.49
G298 (kcal/mol) = 24.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(551); SX(206), SX(551); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(206)+HCOOCH3(9)=SX(551) 5.000e-02 0.000 17.462 STICK
1490. SX(206) + HCOOCH3(9) ⇔ SX(552) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(76.5863,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 76.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.45
S298 (cal/mol*K) = -32.81
G298 (kcal/mol) = 27.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(552); SX(206), SX(552); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 76.6 kJ/mol to match endothermicity of reaction. SX(206)+HCOOCH3(9)=SX(552) 5.000e-02 0.000 18.305 STICK
1491. X(1) + X(1) + C2H2O2(70) ⇔ H*(10) + SX(206) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -18.42
S298 (cal/mol*K) = -33.22
G298 (kcal/mol) = -8.52
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O2(70), SX(206); X(1), H*(10); X(1), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O2(70)=H*(10)+SX(206) 1.500e-02 0.000 1.195 STICK
1492. H*(10) + SX(206) ⇔ X(1) + SX(553) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+8.4+11.4+12.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(174.59,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 38.41
S298 (cal/mol*K) = 6.23
G298 (kcal/mol) = 36.56
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(553); SX(206), SX(553); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta H*(10)+SX(206)=X(1)+SX(553) 3.048000e+21 0.000 41.728
1493. X(1) + SX(219) ⇔ H*(10) + SX(206) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.2+15.2+15.7
SurfaceArrhenius(A=(7.7e+20,'cm^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -5.52
S298 (cal/mol*K) = -12.31
G298 (kcal/mol) = -1.85
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(219), H*(10); SX(219), SX(206); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(219)=H*(10)+SX(206) 7.700000e+20 0.087 13.337
1494. H2X(53) + C2O2X(205) ⇔ H*(10) + SX(206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;H-H] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -77.71
S298 (cal/mol*K) = -62.21
G298 (kcal/mol) = -59.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: C2O2X(205), SX(206); H2X(53), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;H-H] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2X(53)+C2O2X(205)=H*(10)+SX(206) 4.000000e+17 0.000 0.000
1495. OH*(12) + C2O2X(205) ⇔ O*(11) + SX(206) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+16.6+16.6+16.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -78.08
S298 (cal/mol*K) = -45.29
G298 (kcal/mol) = -64.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2O2X(205), SX(206); OH*(12), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+C2O2X(205)=O*(11)+SX(206) 3.690000e+20 0.000 0.000
1496. X(1) + SX(106) ⇔ O*(11) + SX(206) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C=O;VacantSite] Euclidian distance = 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -9.74
S298 (cal/mol*K) = -7.86
G298 (kcal/mol) = -7.39
! Template reaction: Surface_Dissociation ! Flux pairs: SX(106), SX(206); SX(106), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C=O;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Dissociation X(1)+SX(106)=O*(11)+SX(206) 2.250000e+20 0.188 7.075
1497. O*(11) + SX(219) ⇔ OH*(12) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.10
S298 (cal/mol*K) = -7.90
G298 (kcal/mol) = 0.25
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(219), SX(206); O*(11), OH*(12); ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(219)=OH*(12)+SX(206) 2.810000e+24 -0.101 22.156
1498. X(1) + X(1) + C2H2O3(72) ⇔ OH*(12) + SX(206) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(11.6853,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 2.79
S298 (cal/mol*K) = -33.86
G298 (kcal/mol) = 12.88
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(72), SX(206); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O3(72)=OH*(12)+SX(206) 7.500e-03 0.000 2.793 STICK
1499. OH*(12) + SX(206) ⇔ X(1) + SX(554) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3+1.1+6.5+9.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(314.147,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 310.1 to 314.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.12
S298 (cal/mol*K) = 1.15
G298 (kcal/mol) = 73.77
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(554); SX(206), SX(554); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 310.1 to 314.1 kJ/mol to match endothermicity of reaction. OH*(12)+SX(206)=X(1)+SX(554) 3.048000e+21 0.000 75.083
1500. X(1) + SX(224) ⇔ OH*(12) + SX(206) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 15.69
S298 (cal/mol*K) = -12.95
G298 (kcal/mol) = 19.55
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(224), SX(206); SX(224), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(224)=OH*(12)+SX(206) 5.420154e+21 0.043 16.108
1501. H2O*(13) + C2O2X(205) ⇔ OH*(12) + SX(206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -56.04
S298 (cal/mol*K) = -53.68
G298 (kcal/mol) = -40.04
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: C2O2X(205), SX(206); H2O*(13), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+C2O2X(205)=OH*(12)+SX(206) 4.000000e+17 0.000 0.000
1502. OH*(12) + SX(219) ⇔ H2O*(13) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -50.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -24.15
S298 (cal/mol*K) = 0.49
G298 (kcal/mol) = -24.29
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(219), SX(206); OH*(12), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -50.5 to 0.0 kJ/mol. OH*(12)+SX(219)=H2O*(13)+SX(206) 2.000000e+17 0.000 0.000
1503. H*(10) + SX(224) ⇔ H2O*(13) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -6.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.93
S298 (cal/mol*K) = -0.15
G298 (kcal/mol) = -2.89
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(224), SX(206); H*(10), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -6.1 to 0.0 kJ/mol. H*(10)+SX(224)=H2O*(13)+SX(206) 1.000000e+17 0.000 0.000
1504. HCO*(16) + C2O2X(205) ⇔ CO*(14) + SX(206) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+16.6+16.6+16.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -78.92
S298 (cal/mol*K) = -47.43
G298 (kcal/mol) = -64.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2O2X(205), SX(206); HCO*(16), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+C2O2X(205)=CO*(14)+SX(206) 3.690000e+20 0.000 0.000
1505. X(1) + SX(555) ⇔ CO*(14) + SX(206) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -13.73
S298 (cal/mol*K) = -1.48
G298 (kcal/mol) = -13.29
! Template reaction: Surface_Dissociation ! Flux pairs: SX(555), SX(206); SX(555), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(555)=CO*(14)+SX(206) 7.359755e+22 -0.106 6.489
1506. CO*(14) + SX(206) ⇔ X(1) + SX(556) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.9-13.7-3.3+1.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(597.468,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 596.2 to 597.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 142.50
S298 (cal/mol*K) = -20.87
G298 (kcal/mol) = 148.71
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(206), SX(556); CO*(14), SX(556); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 596.2 to 597.5 kJ/mol to match endothermicity of reaction. CO*(14)+SX(206)=X(1)+SX(556) 3.048000e+21 0.000 142.798
1507. CO2*(15) + SX(206) ⇔ X(1) + SX(545) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+10.9+13.7+15.0
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(161.349,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 38.56
S298 (cal/mol*K) = -1.26
G298 (kcal/mol) = 38.94
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(206), SX(545); CO2*(15), SX(545); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(206)=X(1)+SX(545) 6.250000e+24 -0.475 38.563
1508. CO2*(15) + SX(206) ⇔ X(1) + SX(546) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+10.8+13.6+14.9
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(164.246,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 163.3 to 164.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.03
S298 (cal/mol*K) = 0.02
G298 (kcal/mol) = 39.03
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(206), SX(546); CO2*(15), SX(546); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 163.3 to 164.2 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(206)=X(1)+SX(546) 6.250000e+24 -0.475 39.256
1509. CO2*(15) + SX(206) ⇔ CO*(14) + SX(106) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+12.9+14.1+14.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(69.4312,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 16.45
S298 (cal/mol*K) = -7.46
G298 (kcal/mol) = 18.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(206), SX(106); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(206)=CO*(14)+SX(106) 3.690000e+20 0.000 16.594
1510. CO2*(15) + SX(206) ⇔ CO*(14) + SX(107) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+12.9+14.1+14.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(70.6888,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 16.90
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = 18.12
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(206), SX(107); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(206)=CO*(14)+SX(107) 3.690000e+20 0.000 16.895
1511. CO*(14) + SX(219) ⇔ HCO*(16) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.26
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = 0.46
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(219), SX(206); CO*(14), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(219)=HCO*(16)+SX(206) 2.810000e+24 -0.101 22.156 DUPLICATE
1512. CO*(14) + SX(219) ⇔ HCO*(16) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.26
S298 (cal/mol*K) = -5.76
G298 (kcal/mol) = 0.46
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(219), SX(206); CO*(14), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(219)=HCO*(16)+SX(206) 2.810000e+24 -0.101 22.156 DUPLICATE
1513. X(1) + X(1) + S(557) ⇔ HCO*(16) + SX(206) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.03, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -37.10
S298 (cal/mol*K) = -34.10
G298 (kcal/mol) = -26.94
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(557), SX(206); X(1), HCO*(16); X(1), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(557)=HCO*(16)+SX(206) 3.000e-02 0.000 1.195 STICK
1514. HCO*(16) + SX(206) ⇔ X(1) + SX(558) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+4.5+8.8+11.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(249.227,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 248.2 to 249.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.32
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = 60.59
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(206), SX(558); HCO*(16), SX(558); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 248.2 to 249.2 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(206)=X(1)+SX(558) 3.048000e+21 0.000 59.567
1515. HCO*(16) + SX(206) ⇔ X(1) + SX(559) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+9.3+12.0+13.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(157.492,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 30.85
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = 31.75
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(559); SX(206), SX(559); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+SX(206)=X(1)+SX(559) 3.048000e+21 0.000 37.642
1516. X(1) + SX(560) ⇔ HCO*(16) + SX(206) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.6+15.8+16.4
SurfaceArrhenius(A=(1.08403e+18,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -24.20
S298 (cal/mol*K) = -13.19
G298 (kcal/mol) = -20.27
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(560), SX(206); SX(560), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(560)=HCO*(16)+SX(206) 1.084031e+22 0.043 16.108
1517. CH2O*(20) + C2O2X(205) ⇔ HCO*(16) + SX(206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -80.12
S298 (cal/mol*K) = -55.82
G298 (kcal/mol) = -63.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: C2O2X(205), SX(206); CH2O*(20), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+C2O2X(205)=HCO*(16)+SX(206) 4.000000e+17 0.000 0.000
1518. CO*(14) + SX(221) ⇔ HCOO*(17) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 7.46
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = 10.04
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(221), SX(206); CO*(14), HCOO*(17); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(221)=HCOO*(17)+SX(206) 8.140000e+24 -0.274 52.199
1519. O*(11) + SX(560) ⇔ HCOO*(17) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -33.82
S298 (cal/mol*K) = -18.97
G298 (kcal/mol) = -28.17
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(560), SX(206); O*(11), HCOO*(17); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(560)=HCOO*(17)+SX(206) 2.810000e+24 -0.101 22.156
1520. X(1) + X(1) + S(561) ⇔ HCOO*(17) + SX(206) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -27.22
S298 (cal/mol*K) = -47.30
G298 (kcal/mol) = -13.13
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(561), SX(206); X(1), HCOO*(17); X(1), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(561)=HCOO*(17)+SX(206) 7.500e-03 0.000 1.195 STICK
1521. HCOO*(17) + SX(206) ⇔ X(1) + SX(562) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.4+1.5+6.9+9.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(305.122,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 300.5 to 305.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.82
S298 (cal/mol*K) = 6.50
G298 (kcal/mol) = 69.88
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(562); SX(206), SX(562); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 300.5 to 305.1 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(206)=X(1)+SX(562) 3.048000e+21 0.000 72.926
1522. X(1) + SX(563) ⇔ HCOO*(17) + SX(206) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -14.32
S298 (cal/mol*K) = -26.39
G298 (kcal/mol) = -6.46
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(563), SX(206); SX(563), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(563)=HCOO*(17)+SX(206) 5.420154e+21 0.043 16.108
1523. CO2*(15) + SX(219) ⇔ HCOO*(17) + SX(206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -4.17
S298 (cal/mol*K) = -26.87
G298 (kcal/mol) = 3.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(219), SX(206); CO2*(15), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(219)=HCOO*(17)+SX(206) 4.000000e+17 0.000 0.000
1524. HCOOH*(19) + C2O2X(205) ⇔ HCOO*(17) + SX(206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -68.25
S298 (cal/mol*K) = -51.90
G298 (kcal/mol) = -52.78
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: C2O2X(205), SX(206); HCOOH*(19), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+C2O2X(205)=HCOO*(17)+SX(206) 2.000000e+17 0.000 0.000
1525. CO*(14) + SX(224) ⇔ COOH*(18) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.37
S298 (cal/mol*K) = -6.88
G298 (kcal/mol) = 12.42
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(224), SX(206); CO*(14), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(224)=COOH*(18)+SX(206) 1.405000e+24 -0.101 22.156 DUPLICATE
1526. CO*(14) + SX(224) ⇔ COOH*(18) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.37
S298 (cal/mol*K) = -6.88
G298 (kcal/mol) = 12.42
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(224), SX(206); CO*(14), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+SX(224)=COOH*(18)+SX(206) 1.405000e+24 -0.101 22.156 DUPLICATE
1527. X(1) + X(1) + S(564) ⇔ COOH*(18) + SX(206) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -24.64
S298 (cal/mol*K) = -33.99
G298 (kcal/mol) = -14.51
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(564), SX(206); X(1), COOH*(18); X(1), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(564)=COOH*(18)+SX(206) 1.500e-02 0.000 1.195 STICK
1528. COOH*(18) + SX(206) ⇔ X(1) + SX(565) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.8+7.3+10.7+12.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(194.329,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 192.4 to 194.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.00
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = 49.17
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(206), SX(565); COOH*(18), SX(565); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 192.4 to 194.3 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(206)=X(1)+SX(565) 3.048000e+21 0.000 46.446
1529. COOH*(18) + SX(206) ⇔ X(1) + SX(566) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+10.1+12.6+13.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(141.117,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 23.60
S298 (cal/mol*K) = -4.59
G298 (kcal/mol) = 24.96
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(566); SX(206), SX(566); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+SX(206)=X(1)+SX(566) 3.048000e+21 0.000 33.728
1530. X(1) + SX(567) ⇔ COOH*(18) + SX(206) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -11.74
S298 (cal/mol*K) = -13.08
G298 (kcal/mol) = -7.84
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(567), SX(206); SX(567), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(567)=COOH*(18)+SX(206) 5.420154e+21 0.043 16.108
1531. CO2*(15) + SX(219) ⇔ COOH*(18) + SX(206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = -17.15
G298 (kcal/mol) = 4.41
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(219), SX(206); CO2*(15), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(219)=COOH*(18)+SX(206) 4.000000e+17 0.000 0.000
1532. HCOOH*(19) + C2O2X(205) ⇔ COOH*(18) + SX(206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -64.78
S298 (cal/mol*K) = -42.19
G298 (kcal/mol) = -52.21
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: C2O2X(205), SX(206); HCOOH*(19), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+C2O2X(205)=COOH*(18)+SX(206) 2.000000e+17 0.000 0.000
1533. OH*(12) + SX(560) ⇔ HCOOH*(19) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -91.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -43.66
S298 (cal/mol*K) = -12.36
G298 (kcal/mol) = -39.98
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(560), SX(206); OH*(12), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -91.3 to 0.0 kJ/mol. OH*(12)+SX(560)=HCOOH*(19)+SX(206) 2.000000e+17 0.000 0.000
1534. HCOO*(17) + SX(219) ⇔ HCOOH*(19) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -25.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.94
S298 (cal/mol*K) = -1.29
G298 (kcal/mol) = -11.55
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(219), SX(206); HCOO*(17), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.0 to 0.0 kJ/mol. HCOO*(17)+SX(219)=HCOOH*(19)+SX(206) 2.000000e+17 0.000 0.000
1535. HCO*(16) + SX(224) ⇔ HCOOH*(19) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -7.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -3.77
S298 (cal/mol*K) = -12.13
G298 (kcal/mol) = -0.15
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(224), SX(206); HCO*(16), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -7.9 to 0.0 kJ/mol. HCO*(16)+SX(224)=HCOOH*(19)+SX(206) 1.000000e+17 0.000 0.000
1536. COOH*(18) + SX(219) ⇔ HCOOH*(19) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -32.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.40
S298 (cal/mol*K) = -11.01
G298 (kcal/mol) = -12.12
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(219), SX(206); COOH*(18), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -32.2 to 0.0 kJ/mol. COOH*(18)+SX(219)=HCOOH*(19)+SX(206) 2.000000e+17 0.000 0.000
1537. H*(10) + SX(567) ⇔ HCOOH*(19) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -45.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.62
S298 (cal/mol*K) = -11.78
G298 (kcal/mol) = -18.11
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(567), SX(206); H*(10), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -45.2 to 0.0 kJ/mol. H*(10)+SX(567)=HCOOH*(19)+SX(206) 1.000000e+17 0.000 0.000
1538. H*(10) + SX(563) ⇔ HCOOH*(19) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -43.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -20.74
S298 (cal/mol*K) = -15.36
G298 (kcal/mol) = -16.16
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(563), SX(206); H*(10), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -43.4 to 0.0 kJ/mol. H*(10)+SX(563)=HCOOH*(19)+SX(206) 1.000000e+17 0.000 0.000
1539. HCOOH*(19) + SX(206) ⇔ X(1) + SX(549) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+12.8+14.8+15.8
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(119.83,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 117.2 to 119.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.85
S298 (cal/mol*K) = 6.63
G298 (kcal/mol) = 25.88
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(206), SX(549); HCOOH*(19), SX(549); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 117.2 to 119.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(206)=X(1)+SX(549) 3.125000e+24 -0.475 28.640
1540. HCOOH*(19) + SX(206) ⇔ X(1) + SX(550) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+12.5+14.6+15.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(126.001,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 122.1 to 126.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.19
S298 (cal/mol*K) = 2.32
G298 (kcal/mol) = 28.50
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(206), SX(550); HCOOH*(19), SX(550); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 122.1 to 126.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(206)=X(1)+SX(550) 3.125000e+24 -0.475 30.115
1541. HCOOH*(19) + SX(206) ⇔ CO*(14) + SX(155) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.4+13.3+14.3+14.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(56.531,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 9.11
S298 (cal/mol*K) = 3.22
G298 (kcal/mol) = 8.15
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(206), SX(155); HCOOH*(19), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(206)=CO*(14)+SX(155) 1.845000e+20 0.000 13.511
1542. HCOOH*(19) + SX(206) ⇔ CO*(14) + SX(156) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+13.5+14.4+14.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(52.9214,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.05
S298 (cal/mol*K) = -1.81
G298 (kcal/mol) = 7.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(206), SX(156); HCOOH*(19), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(206)=CO*(14)+SX(156) 1.845000e+20 0.000 12.649
1543. HCO*(16) + SX(219) ⇔ CH2O*(20) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -0.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.06
S298 (cal/mol*K) = 2.62
G298 (kcal/mol) = -0.85
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(219), SX(206); HCO*(16), CH2O*(20); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -0.1 to 0.0 kJ/mol. HCO*(16)+SX(219)=CH2O*(20)+SX(206) 2.000000e+17 0.000 0.000
1544. H*(10) + SX(560) ⇔ CH2O*(20) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -39.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.74
S298 (cal/mol*K) = 1.75
G298 (kcal/mol) = -19.26
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(560), SX(206); H*(10), CH2O*(20); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -39.2 to 0.0 kJ/mol. H*(10)+SX(560)=CH2O*(20)+SX(206) 2.000000e+17 0.000 0.000
1545. CH2O*(20) + SX(206) ⇔ X(1) + SX(547) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 17.31
S298 (cal/mol*K) = -18.17
G298 (kcal/mol) = 22.73
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(206), SX(547); CH2O*(20), SX(547); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(206)=X(1)+SX(547) 3.125000e+24 -0.475 28.011
1546. CH2O*(20) + SX(206) ⇔ X(1) + SX(548) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -5.09
S298 (cal/mol*K) = -21.42
G298 (kcal/mol) = 1.30
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(206), SX(548); CH2O*(20), SX(548); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(206)=X(1)+SX(548) 3.125000e+24 -0.475 28.011
1547. CH2O*(20) + SX(206) ⇔ CO*(14) + SX(131) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.8+14.5+15.1+15.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(33.3835,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = -24.37
G298 (kcal/mol) = 3.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(206), SX(131); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(206)=CO*(14)+SX(131) 1.845000e+20 0.000 7.979
1548. CH2O*(20) + SX(206) ⇔ CO*(14) + SX(59) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -27.56
S298 (cal/mol*K) = -24.83
G298 (kcal/mol) = -20.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(206), SX(59); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(206)=CO*(14)+SX(59) 1.845000e+20 0.000 0.000
1550. O*(11) + SX(568) ⇔ CH3O*(21) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.13
S298 (cal/mol*K) = -25.48
G298 (kcal/mol) = 7.72
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(568), SX(206); O*(11), CH3O*(21); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(568)=CH3O*(21)+SX(206) 1.405000e+24 -0.101 22.156
1551. X(1) + X(1) + C3H4O3(77) ⇔ CH3O*(21) + SX(206) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -2.82
S298 (cal/mol*K) = -35.59
G298 (kcal/mol) = 7.79
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C3H4O3(77), SX(206); X(1), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C3H4O3(77)=CH3O*(21)+SX(206) 7.500e-03 0.000 1.195 STICK
1552. CH3O*(21) + SX(206) ⇔ X(1) + SX(569) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.9+0.8+6.3+9.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(319.738,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 316.2 to 319.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.57
S298 (cal/mol*K) = 2.62
G298 (kcal/mol) = 74.79
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(569); SX(206), SX(569); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 316.2 to 319.7 kJ/mol to match endothermicity of reaction. CH3O*(21)+SX(206)=X(1)+SX(569) 3.048000e+21 0.000 76.419
1553. X(1) + SX(570) ⇔ CH3O*(21) + SX(206) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 8.27
S298 (cal/mol*K) = -6.76
G298 (kcal/mol) = 10.28
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(570), SX(206); SX(570), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(570)=CH3O*(21)+SX(206) 5.420154e+21 0.043 16.108
1554. CH2O*(20) + SX(219) ⇔ CH3O*(21) + SX(206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -6.83
S298 (cal/mol*K) = -29.89
G298 (kcal/mol) = 2.07
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(219), SX(206); CH2O*(20), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(219)=CH3O*(21)+SX(206) 2.000000e+17 0.000 0.000
1555. CH3OH*(23) + C2O2X(205) ⇔ CH3O*(21) + SX(206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -60.89
S298 (cal/mol*K) = -51.92
G298 (kcal/mol) = -45.41
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: C2O2X(205), SX(206); CH3OH*(23), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH3OH*(23)+C2O2X(205)=CH3O*(21)+SX(206) 2.000000e+17 0.000 0.000
1556. CO*(14) + SX(229) ⇔ CH3O2*(22) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.28
S298 (cal/mol*K) = -16.21
G298 (kcal/mol) = 23.11
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(229), SX(206); CO*(14), CH3O2*(22); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+SX(229)=CH3O2*(22)+SX(206) 4.070000e+24 -0.274 52.199
1557. O*(11) + SX(510) ⇔ CH3O2*(22) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.01
S298 (cal/mol*K) = 1.50
G298 (kcal/mol) = -6.46
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(510), SX(206); O*(11), CH3O2*(22); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(510)=CH3O2*(22)+SX(206) 1.405000e+24 -0.101 22.156
1558. X(1) + X(1) + S(571) ⇔ CH3O2*(22) + SX(206) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -6.25
S298 (cal/mol*K) = -27.26
G298 (kcal/mol) = 1.87
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(571), SX(206); X(1), CH3O2*(22); X(1), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(571)=CH3O2*(22)+SX(206) 7.500e-03 0.000 1.195 STICK
1559. CH3O2*(22) + SX(206) ⇔ X(1) + SX(572) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.7-0.1+5.8+8.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(336.959,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 330.6 to 337.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.00
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = 80.71
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(572); SX(206), SX(572); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 330.6 to 337.0 kJ/mol to match endothermicity of reaction. CH3O2*(22)+SX(206)=X(1)+SX(572) 3.048000e+21 0.000 80.535
1560. X(1) + SX(573) ⇔ CH3O2*(22) + SX(206) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -3.85
S298 (cal/mol*K) = -20.34
G298 (kcal/mol) = 2.21
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(573), SX(206); SX(573), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(573)=CH3O2*(22)+SX(206) 5.420154e+21 0.043 16.108
1561. CH2O*(20) + SX(224) ⇔ CH3O2*(22) + SX(206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+12.1+12.4+12.5
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(17.7692,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 17.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.88
S298 (cal/mol*K) = -23.91
G298 (kcal/mol) = 12.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(224), SX(206); CH2O*(20), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 17.8 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(224)=CH3O2*(22)+SX(206) 1.000000e+17 0.000 4.247
1562. HCOOH*(19) + SX(219) ⇔ CH3O2*(22) + SX(206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+11.5+12.1+12.4
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(34.8167,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 34.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.58
S298 (cal/mol*K) = -9.16
G298 (kcal/mol) = 11.31
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(219), SX(206); HCOOH*(19), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 34.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(219)=CH3O2*(22)+SX(206) 2.000000e+17 0.000 8.321
1563. SX(184) + C2O2X(205) ⇔ CH3O2*(22) + SX(206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -73.67
S298 (cal/mol*K) = -65.68
G298 (kcal/mol) = -54.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: C2O2X(205), SX(206); SX(184), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW SX(184)+C2O2X(205)=CH3O2*(22)+SX(206) 4.000000e+17 0.000 0.000
1564. OH*(12) + SX(568) ⇔ CH3OH*(23) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -35.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.07
S298 (cal/mol*K) = -18.85
G298 (kcal/mol) = -11.45
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(568), SX(206); OH*(12), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -35.7 to 0.0 kJ/mol. OH*(12)+SX(568)=CH3OH*(23)+SX(206) 1.000000e+17 0.000 0.000
1565. CH3O*(21) + SX(219) ⇔ CH3OH*(23) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -40.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.30
S298 (cal/mol*K) = -1.27
G298 (kcal/mol) = -18.92
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(219), SX(206); CH3O*(21), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -40.4 to 0.0 kJ/mol. CH3O*(21)+SX(219)=CH3OH*(23)+SX(206) 2.000000e+17 0.000 0.000
1566. CH3X(35) + SX(224) ⇔ CH3OH*(23) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -5.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.38
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -0.22
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(224), SX(206); CH3X(35), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -5.0 to 0.0 kJ/mol. CH3X(35)+SX(224)=CH3OH*(23)+SX(206) 1.000000e+17 0.000 0.000
1567. CH3OX(49) + SX(219) ⇔ CH3OH*(23) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.62
S298 (cal/mol*K) = -1.49
G298 (kcal/mol) = -5.17
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(219), SX(206); CH3OX(49), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.8 to 0.0 kJ/mol. CH3OX(49)+SX(219)=CH3OH*(23)+SX(206) 2.000000e+17 0.000 0.000
1568. H*(10) + SX(510) ⇔ CH3OH*(23) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -28.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.71
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -14.16
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(510), SX(206); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -28.7 to 0.0 kJ/mol. H*(10)+SX(510)=CH3OH*(23)+SX(206) 1.000000e+17 0.000 0.000
1569. H*(10) + SX(570) ⇔ CH3OH*(23) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.51
S298 (cal/mol*K) = 4.28
G298 (kcal/mol) = -6.79
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(570), SX(206); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.5 to 0.0 kJ/mol. H*(10)+SX(570)=CH3OH*(23)+SX(206) 1.000000e+17 0.000 0.000
1570. H*(10) + SX(219) ⇔ H2X(53) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -5.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.47
S298 (cal/mol*K) = 9.02
G298 (kcal/mol) = -5.16
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(219), SX(206); H*(10), H2X(53); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -5.2 to 0.0 kJ/mol. H*(10)+SX(219)=H2X(53)+SX(206) 2.000000e+17 0.000 0.000
1571. CO*(14) + SX(280) ⇔ COXX(63) + SX(206) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.14
S298 (cal/mol*K) = 3.62
G298 (kcal/mol) = -12.22
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), SX(206); SX(280), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(280)=COXX(63)+SX(206) 1.390000e+21 0.101 4.541
1572. CHOX2(64) + C2O2X(205) ⇔ COXX(63) + SX(206) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+16.6+16.6+16.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -90.06
S298 (cal/mol*K) = -43.82
G298 (kcal/mol) = -77.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2O2X(205), SX(206); CHOX2(64), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+C2O2X(205)=COXX(63)+SX(206) 3.690000e+20 0.000 0.000
1573. X(1) + SX(574) ⇔ COXX(63) + SX(206) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -24.87
S298 (cal/mol*K) = 2.14
G298 (kcal/mol) = -25.51
! Template reaction: Surface_Dissociation ! Flux pairs: SX(574), SX(206); SX(574), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(574)=COXX(63)+SX(206) 7.359755e+22 -0.106 6.489
1574. COXX(63) + SX(206) ⇔ X(1) + SX(575) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.2+0.1+5.9+8.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(331.997,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 326.9 to 332.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.14
S298 (cal/mol*K) = 19.69
G298 (kcal/mol) = 72.27
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(575); SX(206), SX(575); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 326.9 to 332.0 kJ/mol to match endothermicity of reaction. COXX(63)+SX(206)=X(1)+SX(575) 3.048000e+21 0.000 79.349
1575. CHOX2(64) + SX(224) ⇔ SX(56) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -55.04
S298 (cal/mol*K) = -15.88
G298 (kcal/mol) = -50.31
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(224), SX(206); CHOX2(64), SX(56); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(224)=SX(56)+SX(206) 1.405000e+24 -0.101 22.156
1576. HOCOXX(65) + SX(219) ⇔ SX(56) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -61.55
S298 (cal/mol*K) = -14.05
G298 (kcal/mol) = -57.36
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(219), SX(206); HOCOXX(65), SX(56); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(219)=SX(56)+SX(206) 2.810000e+24 -0.101 22.156
1577. SX(56) + SX(206) ⇔ X(1) + SX(576) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.7+0.4+6.1+8.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(326.988,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 324.3 to 327.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.52
S298 (cal/mol*K) = 15.23
G298 (kcal/mol) = 72.98
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(576); SX(206), SX(576); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 324.3 to 327.0 kJ/mol to match endothermicity of reaction. SX(56)+SX(206)=X(1)+SX(576) 3.048000e+21 0.000 78.152
1578. SX(56) + SX(206) ⇔ X(1) + SX(577) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.6-13.1-2.9+2.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(585.061,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 582.6 to 585.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 139.24
S298 (cal/mol*K) = 24.82
G298 (kcal/mol) = 131.84
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(577); SX(206), SX(577); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 582.6 to 585.1 kJ/mol to match endothermicity of reaction. SX(56)+SX(206)=X(1)+SX(577) 3.048000e+21 0.000 139.833
1579. CHOX2(64) + SX(206) ⇔ CO*(14) + SX(342) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.40
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -5.68
! Template reaction: Surface_Abstraction ! Flux pairs: SX(206), CO*(14); CHOX2(64), SX(342); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(206)=CO*(14)+SX(342) 1.390000e+21 0.101 4.541
1580. COXX(63) + SX(219) ⇔ CHOX2(64) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.88
S298 (cal/mol*K) = -9.38
G298 (kcal/mol) = 12.67
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(219), SX(206); COXX(63), CHOX2(64); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(219)=CHOX2(64)+SX(206) 2.810000e+24 -0.101 22.156
1581. CH2OX2(55) + C2O2X(205) ⇔ CHOX2(64) + SX(206) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.9+16.9+16.9+16.9
SurfaceArrhenius(A=(7.38e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 4.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -71.46
S298 (cal/mol*K) = -44.27
G298 (kcal/mol) = -58.27
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2O2X(205), SX(206); CH2OX2(55), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+C2O2X(205)=CHOX2(64)+SX(206) 7.380000e+20 0.000 0.000
1582. X(1) + SX(578) ⇔ CHOX2(64) + SX(206) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -15.54
S298 (cal/mol*K) = -1.64
G298 (kcal/mol) = -15.05
! Template reaction: Surface_Dissociation ! Flux pairs: SX(578), SX(206); SX(578), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(578)=CHOX2(64)+SX(206) 7.359755e+22 -0.106 6.489
1583. CHOX2(64) + SX(206) ⇔ X(1) + SX(579) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.9-4.7+2.7+6.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(425.067,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 423.7 to 425.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 101.26
S298 (cal/mol*K) = 11.51
G298 (kcal/mol) = 97.83
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(579); SX(206), SX(579); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 423.7 to 425.1 kJ/mol to match endothermicity of reaction. CHOX2(64)+SX(206)=X(1)+SX(579) 3.048000e+21 0.000 101.594
1584. CO*(14) + SX(227) ⇔ CH3OX(49) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 7.46
S298 (cal/mol*K) = -2.39
G298 (kcal/mol) = 8.18
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(227), SX(206); CO*(14), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(227)=CH3OX(49)+SX(206) 1.405000e+24 -0.101 22.156
1585. CH2X(36) + SX(224) ⇔ CH3OX(49) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -22.76
S298 (cal/mol*K) = -10.03
G298 (kcal/mol) = -19.77
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(224), SX(206); CH2X(36), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CH2X(36)+SX(224)=CH3OX(49)+SX(206) 1.405000e+24 -0.101 22.156
1586. CH2OX(57) + SX(219) ⇔ CH3OX(49) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -32.64
S298 (cal/mol*K) = -11.02
G298 (kcal/mol) = -29.35
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(219), SX(206); CH2OX(57), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(57)+SX(219)=CH3OX(49)+SX(206) 2.810000e+24 -0.101 22.156
1587. X(1) + X(1) + S(507) ⇔ CH3OX(49) + SX(206) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -24.70
S298 (cal/mol*K) = -38.14
G298 (kcal/mol) = -13.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(507), SX(206); X(1), CH3OX(49); X(1), CH3OX(49); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(507)=CH3OX(49)+SX(206) 1.500e-02 0.000 1.195 STICK
1588. CH3OX(49) + SX(206) ⇔ X(1) + SX(580) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+8.8+11.7+13.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(166.582,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 34.87
S298 (cal/mol*K) = -2.77
G298 (kcal/mol) = 35.69
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(49), SX(580); SX(206), SX(580); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CH3OX(49)+SX(206)=X(1)+SX(580) 3.048000e+21 0.000 39.814
1589. X(1) + SX(510) ⇔ CH3OX(49) + SX(206) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -13.61
S298 (cal/mol*K) = -9.31
G298 (kcal/mol) = -10.84
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(510), SX(206); SX(510), CH3OX(49); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(510)=CH3OX(49)+SX(206) 5.420154e+21 0.043 16.108
1590. CH2O*(20) + SX(219) ⇔ CH3OX(49) + SX(206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -20.52
S298 (cal/mol*K) = -29.67
G298 (kcal/mol) = -11.67
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(219), SX(206); CH2O*(20), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(219)=CH3OX(49)+SX(206) 2.000000e+17 0.000 0.000
1591. CH3OH*(23) + C2O2X(205) ⇔ CH3OX(49) + SX(206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+13.8+13.8+13.8
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -74.57
S298 (cal/mol*K) = -51.70
G298 (kcal/mol) = -59.16
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: C2O2X(205), SX(206); CH3OH*(23), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CH3OH*(23)+C2O2X(205)=CH3OX(49)+SX(206) 6.000000e+17 0.000 0.000
1592. CHOX2(64) + SX(219) ⇔ CH2OX2(55) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.72
S298 (cal/mol*K) = -8.93
G298 (kcal/mol) = -6.06
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(219), SX(206); CHOX2(64), CH2OX2(55); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(219)=CH2OX2(55)+SX(206) 2.810000e+24 -0.101 22.156
1593. CH2OX2(55) + SX(206) ⇔ X(1) + SX(581) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+11.1+13.2+14.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(122.312,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 15.27
S298 (cal/mol*K) = 1.67
G298 (kcal/mol) = 14.78
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(581); SX(206), SX(581); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CH2OX2(55)+SX(206)=X(1)+SX(581) 3.048000e+21 0.000 29.233
1594. CH2OX2(55) + SX(206) ⇔ X(1) + SX(582) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0+0.2+6.0+8.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(330.039,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 328.5 to 330.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.51
S298 (cal/mol*K) = 15.80
G298 (kcal/mol) = 73.80
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(582); SX(206), SX(582); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 328.5 to 330.0 kJ/mol to match endothermicity of reaction. CH2OX2(55)+SX(206)=X(1)+SX(582) 3.048000e+21 0.000 78.881
1595. SX(206) + SX(387) ⇔ X(1) + SX(583) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+4.5+8.8+11.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(248.669,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 245.6 to 248.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.70
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = 59.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(206), SX(583); SX(387), SX(583); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 245.6 to 248.7 kJ/mol to match endothermicity of reaction. SX(206)+SX(387)=X(1)+SX(583) 3.048000e+21 0.000 59.433
1596. SX(206) + SX(387) ⇔ X(1) + SX(584) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+8.9+11.8+13.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(163.555,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 33.53
S298 (cal/mol*K) = -0.97
G298 (kcal/mol) = 33.82
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(584); SX(206), SX(584); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(206)+SX(387)=X(1)+SX(584) 3.048000e+21 0.000 39.091
1597. SX(206) + SX(387) ⇔ X(1) + SX(585) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.9+0.8+6.4+9.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(319.563,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 313.3 to 319.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.88
S298 (cal/mol*K) = 0.46
G298 (kcal/mol) = 74.74
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(585); SX(206), SX(585); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 313.3 to 319.6 kJ/mol to match endothermicity of reaction. SX(206)+SX(387)=X(1)+SX(585) 3.048000e+21 0.000 76.377
1598. SX(206) + SX(421) ⇔ X(1) + SX(586) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+4.5+8.9+11.1
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(254.867,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 248.5 to 254.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.40
S298 (cal/mol*K) = -3.71
G298 (kcal/mol) = 60.51
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(206), SX(586); SX(421), SX(586); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 248.5 to 254.9 kJ/mol to match endothermicity of reaction. SX(206)+SX(421)=X(1)+SX(586) 6.096000e+21 0.000 60.915
1599. SX(206) + SX(421) ⇔ X(1) + SX(587) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+9.7+12.4+13.8
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(154.497,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 29.52
S298 (cal/mol*K) = -2.18
G298 (kcal/mol) = 30.17
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(421), SX(587); SX(206), SX(587); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta SX(206)+SX(421)=X(1)+SX(587) 6.096000e+21 0.000 36.926
1600. CO*(14) + SX(510) ⇔ SX(206) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -4.90
S298 (cal/mol*K) = -1.99
G298 (kcal/mol) = -4.31
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(510), SX(213); CO*(14), SX(206); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(510)=SX(206)+SX(213) 2.810000e+24 -0.101 22.156
1601. X(1) + X(1) + S(588) ⇔ SX(206) + SX(213) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -38.11
S298 (cal/mol*K) = -37.03
G298 (kcal/mol) = -27.07
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(588), SX(213); X(1), SX(206); X(1), SX(206); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(588)=SX(206)+SX(213) 1.500e-02 0.000 1.195 STICK
1602. SX(206) + SX(213) ⇔ X(1) + SX(589) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.4+3.6+8.2+10.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(266.694,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 263.7 to 266.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.03
S298 (cal/mol*K) = -2.89
G298 (kcal/mol) = 63.89
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(206), SX(589); SX(213), SX(589); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 263.7 to 266.7 kJ/mol to match endothermicity of reaction. SX(206)+SX(213)=X(1)+SX(589) 3.048000e+21 0.000 63.741
1603. SX(206) + SX(213) ⇔ X(1) + SX(590) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+8.9+11.8+13.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(163.555,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 33.53
S298 (cal/mol*K) = -0.97
G298 (kcal/mol) = 33.82
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(213), SX(590); SX(206), SX(590); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(206)+SX(213)=X(1)+SX(590) 3.048000e+21 0.000 39.091
1604. X(1) + SX(591) ⇔ SX(206) + SX(213) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -27.02
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = -24.58
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(591), SX(206); SX(591), SX(213); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(591)=SX(206)+SX(213) 5.420154e+21 0.043 16.108
1605. SX(418) + SX(224) ⇔ SX(206) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -9.32
S298 (cal/mol*K) = -13.24
G298 (kcal/mol) = -5.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(224), SX(213); SX(418), SX(206); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW SX(418)+SX(224)=SX(206)+SX(213) 1.000000e+17 0.000 0.000
1606. SX(219) + SX(494) ⇔ SX(206) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -45.35
S298 (cal/mol*K) = -13.80
G298 (kcal/mol) = -41.24
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(213); SX(219), SX(206); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(219)+SX(494)=SX(206)+SX(213) 2.000000e+17 0.000 0.000
1607. C2O2X(205) + SX(227) ⇔ SX(206) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -81.12
S298 (cal/mol*K) = -46.79
G298 (kcal/mol) = -67.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(227), SX(213); C2O2X(205), SX(206); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW C2O2X(205)+SX(227)=SX(206)+SX(213) 2.000000e+17 0.000 0.000
1608. CO*(14) + SX(560) ⇔ SX(206) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.83
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -3.18
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(560), SX(206); CO*(14), SX(206); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(560)=SX(206)+SX(206) 2.810000e+24 -0.101 22.156
1609. X(1) + X(1) + S(592) ⇔ SX(206) + SX(206) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -40.85
S298 (cal/mol*K) = -36.01
G298 (kcal/mol) = -30.12
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(592), SX(206); X(1), SX(206); X(1), SX(206); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(592)=SX(206)+SX(206) 1.500e-02 0.000 1.195 STICK
1610. SX(206) + SX(206) ⇔ X(1) + SX(593) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+8.8+11.7+13.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(166.02,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 34.62
S298 (cal/mol*K) = -3.20
G298 (kcal/mol) = 35.57
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(206), SX(593); SX(206), SX(593); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(206)+SX(206)=X(1)+SX(593) 3.048000e+21 0.000 39.680
1611. X(1) + SX(594) ⇔ SX(206) + SX(206) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -27.95
S298 (cal/mol*K) = -15.10
G298 (kcal/mol) = -23.45
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(594), SX(206); SX(594), SX(206); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(594)=SX(206)+SX(206) 5.420154e+21 0.043 16.108
1612. C2O2X(205) + SX(219) ⇔ SX(206) + SX(206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -80.18
S298 (cal/mol*K) = -53.19
G298 (kcal/mol) = -64.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(219), SX(206); C2O2X(205), SX(206); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW C2O2X(205)+SX(219)=SX(206)+SX(206) 4.000000e+17 0.000 0.000
1618. CO*(14) + CH4X(66) ⇔ H*(10) + SX(211) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+12.3+15.0+16.3
SurfaceArrhenius(A=(9.56523e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.87
S298 (cal/mol*K) = -18.90
G298 (kcal/mol) = 12.51
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CO*(14), SX(211); CH4X(66), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CO*(14)+CH4X(66)=H*(10)+SX(211) 9.565229e+24 -0.188 37.177
1620. CO2*(15) + CH4X(66) ⇔ H*(10) + SX(216) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+10.7+11.8+12.3
SurfaceArrhenius(A=(8e+13,'m^2/(mol*s)'), n=0, Ea=(60.3832,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 60.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.73
S298 (cal/mol*K) = -30.55
G298 (kcal/mol) = 23.84
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(216); CH4X(66), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 60.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CH4X(66)=H*(10)+SX(216) 8.000000e+17 0.000 14.432
1622. CO2*(15) + CH4X(66) ⇔ H*(10) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+5.5+8.3+9.7
SurfaceArrhenius(A=(8e+13,'m^2/(mol*s)'), n=0, Ea=(161.309,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 161.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.72
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 46.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CO2*(15), SX(60); CH4X(66), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 161.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CH4X(66)=H*(10)+SX(60) 8.000000e+17 0.000 38.554
1628. H*(10) + SX(238) ⇔ COOH*(18) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -5.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.54
S298 (cal/mol*K) = -0.72
G298 (kcal/mol) = -2.33
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(238), COOH*(18); H*(10), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -5.3 to 0.0 kJ/mol. H*(10)+SX(238)=COOH*(18)+CH4X(66) 1.000000e+17 0.000 0.000
1630. HCOOH*(19) + CH4X(66) ⇔ H*(10) + SX(246) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+9.6+10.9+11.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(76.7245,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 76.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.32
S298 (cal/mol*K) = -18.47
G298 (kcal/mol) = 23.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(246); CH4X(66), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 76.7 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH4X(66)=H*(10)+SX(246) 4.000000e+17 0.000 18.338
1631. HCOOH*(19) + CH4X(66) ⇔ CH3X(35) + CH3O2X(52) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+4.4+7.4+9.0
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(177.055,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 177.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.91
S298 (cal/mol*K) = -15.94
G298 (kcal/mol) = 47.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); CH4X(66), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 177.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH4X(66)=CH3X(35)+CH3O2X(52) 4.000000e+17 0.000 42.317
1632. HCOOH*(19) + CH4X(66) ⇔ H*(10) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+4.3+7.4+8.9
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(178.525,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 178.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.65
S298 (cal/mol*K) = -22.06
G298 (kcal/mol) = 49.22
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: HCOOH*(19), SX(169); CH4X(66), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 178.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+CH4X(66)=H*(10)+SX(169) 4.000000e+17 0.000 42.668
1636. CH2O*(20) + CH4X(66) ⇔ H*(10) + SX(250) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.7+12.7+13.0+13.1
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(18.1458,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 18.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.72
S298 (cal/mol*K) = -43.08
G298 (kcal/mol) = 17.56
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: CH2O*(20), SX(250); CH4X(66), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 18.1 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH4X(66)=H*(10)+SX(250) 4.000000e+17 0.000 4.337
1638. H*(10) + DMEX(253) ⇔ CH3O*(21) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -10.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.22
S298 (cal/mol*K) = 17.72
G298 (kcal/mol) = -10.50
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: DMEX(253), CH3O*(21); H*(10), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -10.9 to 0.0 kJ/mol. H*(10)+DMEX(253)=CH3O*(21)+CH4X(66) 2.000000e+17 0.000 0.000
1639. CH3X(35) + SX(184) ⇔ CH3O2*(22) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.57
S298 (cal/mol*K) = -2.07
G298 (kcal/mol) = -16.95
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(184), CH3O2*(22); CH3X(35), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.8 to 0.0 kJ/mol. CH3X(35)+SX(184)=CH3O2*(22)+CH4X(66) 2.000000e+17 0.000 0.000
1640. H*(10) + SX(256) ⇔ CH3O2*(22) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -17.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.50
S298 (cal/mol*K) = 24.29
G298 (kcal/mol) = -15.74
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(256), CH3O2*(22); H*(10), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -17.8 to 0.0 kJ/mol. H*(10)+SX(256)=CH3O2*(22)+CH4X(66) 1.000000e+17 0.000 0.000
1642. COXX(63) + CH4X(66) ⇔ H*(10) + SX(293) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+12.3+15.0+16.3
SurfaceArrhenius(A=(9.56523e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.01
S298 (cal/mol*K) = -22.52
G298 (kcal/mol) = 24.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COXX(63), SX(293); CH4X(66), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW COXX(63)+CH4X(66)=H*(10)+SX(293) 9.565229e+24 -0.188 37.177
1646. H*(10) + SX(370) ⇔ CH3OX(49) + CH4X(66) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -13.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.40
S298 (cal/mol*K) = 15.03
G298 (kcal/mol) = -10.88
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(370), CH3OX(49); H*(10), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -13.4 to 0.0 kJ/mol. H*(10)+SX(370)=CH3OX(49)+CH4X(66) 1.000000e+17 0.000 0.000
1647. CH3X(35) + SX(227) ⇔ CH4X(66) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -52.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -25.01
S298 (cal/mol*K) = 16.82
G298 (kcal/mol) = -30.02
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), SX(213); CH3X(35), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -52.3 to 0.0 kJ/mol. CH3X(35)+SX(227)=CH4X(66)+SX(213) 1.000000e+17 0.000 0.000
1648. H*(10) + SX(518) ⇔ CH4X(66) + SX(213) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -24.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.51
S298 (cal/mol*K) = 17.88
G298 (kcal/mol) = -16.83
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(518), SX(213); H*(10), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -24.1 to 0.0 kJ/mol. H*(10)+SX(518)=CH4X(66)+SX(213) 1.000000e+17 0.000 0.000
1649. CH3X(35) + SX(219) ⇔ CH4X(66) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -50.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -24.08
S298 (cal/mol*K) = 10.42
G298 (kcal/mol) = -27.18
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(219), SX(206); CH3X(35), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -50.4 to 0.0 kJ/mol. CH3X(35)+SX(219)=CH4X(66)+SX(206) 2.000000e+17 0.000 0.000
1650. H*(10) + SX(568) ⇔ CH4X(66) + SX(206) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.56
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -17.01
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(568), SX(206); H*(10), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.7 to 0.0 kJ/mol. H*(10)+SX(568)=CH4X(66)+SX(206) 1.000000e+17 0.000 0.000
1651. X(1) + CH3(42) ⇔ CH3X(35) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [CH2-H;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -34.19
S298 (cal/mol*K) = -32.68
G298 (kcal/mol) = -24.46
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3(42), CH3X(35); X(1), CH3X(35); ! Estimated using template [Adsorbate;VacantSite] for rate rule [CH2-H;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single X(1)+CH3(42)=CH3X(35) 8.500e-01 0.000 0.000 STICK
1652. CO2(4) + CH3X(35) ⇔ SX(216) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -2.79
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = 6.46
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(216); CH3X(35), SX(216); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3X(35)=SX(216) 1.000e-01 0.000 17.462 STICK
1653. CO2(4) + CH3X(35) ⇔ SX(60) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(90.7461,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 88.7 to 90.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.20
S298 (cal/mol*K) = -27.10
G298 (kcal/mol) = 29.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(60); CH3X(35), SX(60); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 88.7 to 90.7 kJ/mol to match endothermicity of reaction. CO2(4)+CH3X(35)=SX(60) 1.000e-01 0.000 21.689 STICK
1655. CH2O(6) + CH3X(35) ⇔ SX(250) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -26.33
S298 (cal/mol*K) = -39.82
G298 (kcal/mol) = -14.46
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(250); CH3X(35), SX(250); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3X(35)=SX(250) 5.000e-02 0.000 17.462 STICK
1656. HCOOH(7) + CH3X(35) ⇔ SX(246) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -12.79
S298 (cal/mol*K) = -28.88
G298 (kcal/mol) = -4.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(246); CH3X(35), SX(246); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3X(35)=SX(246) 5.000e-02 0.000 17.462 STICK
1657. HCOOH(7) + CH3X(35) ⇔ SX(169) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.54
S298 (cal/mol*K) = -32.47
G298 (kcal/mol) = 21.21
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(169); CH3X(35), SX(169); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3X(35)=SX(169) 5.000e-02 0.000 17.462 STICK
1658. CH3X(35) + HCOOCH3(9) ⇔ SX(595) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -11.98
S298 (cal/mol*K) = -30.87
G298 (kcal/mol) = -2.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(595); CH3X(35), SX(595); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3X(35)+HCOOCH3(9)=SX(595) 5.000e-02 0.000 17.462 STICK
1659. CH3X(35) + HCOOCH3(9) ⇔ SX(596) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.23
S298 (cal/mol*K) = -34.17
G298 (kcal/mol) = 22.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(596); CH3X(35), SX(596); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3X(35)+HCOOCH3(9)=SX(596) 5.000e-02 0.000 17.462 STICK
1660. H2X(53) + CH2X(36) ⇔ H*(10) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -23.53
S298 (cal/mol*K) = -13.30
G298 (kcal/mol) = -19.57
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2X(36), CH3X(35); H2X(53), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(53)+CH2X(36)=H*(10)+CH3X(35) 4.782614e+24 -0.188 37.177
1661. OH*(12) + CH2X(36) ⇔ O*(11) + CH3X(35) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19000,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 24 CH2X_1 + HOX_3 <=> CH3X_4 + OX_5 in Surface_Abstraction/training This reaction matched rate rule [O;*-C-H] family: Surface_Abstraction metal: None""")
H298 (kcal/mol) = -23.90
S298 (cal/mol*K) = 3.62
G298 (kcal/mol) = -24.98
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH3X(35); OH*(12), O*(11); ! Matched reaction 24 CH2X_1 + HOX_3 <=> CH3X_4 + OX_5 in Surface_Abstraction/training ! This reaction matched rate rule [O;*-C-H] ! family: Surface_Abstraction ! metal: None OH*(12)+CH2X(36)=O*(11)+CH3X(35) 1.390000e+21 0.101 4.541
1662. H2O*(13) + CH2X(36) ⇔ OH*(12) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.86
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = -0.43
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2X(36), CH3X(35); H2O*(13), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CH2X(36)=OH*(12)+CH3X(35) 8.140000e+24 -0.274 52.199
1663. HCO*(16) + CH2X(36) ⇔ CO*(14) + CH3X(35) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -24.74
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -25.18
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH3X(35); HCO*(16), CO*(14); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+CH2X(36)=CO*(14)+CH3X(35) 1.390000e+21 0.101 4.541
1664. X(1) + SX(211) ⇔ CO*(14) + CH3X(35) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.4+15.9+16.8+17.2
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(49.9102,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 48.9 to 49.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.69
S298 (cal/mol*K) = -3.83
G298 (kcal/mol) = 12.83
! Template reaction: Surface_Dissociation ! Flux pairs: SX(211), CH3X(35); SX(211), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 48.9 to 49.9 kJ/mol to match endothermicity of reaction. X(1)+SX(211)=CO*(14)+CH3X(35) 7.359755e+22 -0.106 11.929
1665. CO*(14) + CH3X(35) ⇔ X(1) + SX(597) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.8-2.2+4.4+7.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(376.275,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 89.93
S298 (cal/mol*K) = -62.53
G298 (kcal/mol) = 108.57
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(35), SX(597); CO*(14), SX(597); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+CH3X(35)=X(1)+SX(597) 3.048000e+21 0.000 89.932
1666. CO2*(15) + CH3X(35) ⇔ X(1) + SX(216) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -3.83
S298 (cal/mol*K) = -7.82
G298 (kcal/mol) = -1.49
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(35), SX(216); CO2*(15), SX(216); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3X(35)=X(1)+SX(216) 6.250000e+24 -0.475 28.011
1667. CO2*(15) + CH3X(35) ⇔ X(1) + SX(60) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 20.16
S298 (cal/mol*K) = -3.90
G298 (kcal/mol) = 21.33
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(35), SX(60); CO2*(15), SX(60); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3X(35)=X(1)+SX(60) 6.250000e+24 -0.475 28.011
1668. CO2*(15) + CH3X(35) ⇔ HCOO*(17) + CH2X(36) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+12.2+13.8+14.6
SurfaceArrhenius(A=(1.107e+17,'m^2/(mol*s)'), n=0, Ea=(91.8614,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 6.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 91.3 to 91.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.83
S298 (cal/mol*K) = -22.58
G298 (kcal/mol) = 28.56
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), HCOO*(17); CH3X(35), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 91.3 to 91.9 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3X(35)=HCOO*(17)+CH2X(36) 1.107000e+21 0.000 21.955
1669. CO2*(15) + CH3X(35) ⇔ COOH*(18) + CH2X(36) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+11.4+13.3+14.2
SurfaceArrhenius(A=(1.107e+17,'m^2/(mol*s)'), n=0, Ea=(107.154,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] Euclidian distance = 4.47213595499958 Multiplied by reaction path degeneracy 6.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 105.8 to 107.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.30
S298 (cal/mol*K) = -12.87
G298 (kcal/mol) = 29.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CO2*(15), COOH*(18); CH3X(35), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] ! Euclidian distance = 4.47213595499958 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 105.8 to 107.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3X(35)=COOH*(18)+CH2X(36) 1.107000e+21 0.000 25.610
1670. CH2X(36) + CH2O*(20) ⇔ HCO*(16) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -25.94
S298 (cal/mol*K) = -6.91
G298 (kcal/mol) = -23.88
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2O*(20), HCO*(16); CH2X(36), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(36)+CH2O*(20)=HCO*(16)+CH3X(35) 2.810000e+24 -0.101 22.156
1671. X(1) + X(1) + CH3CHO(78) ⇔ HCO*(16) + CH3X(35) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.18
S298 (cal/mol*K) = -32.39
G298 (kcal/mol) = 8.48
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH3CHO(78), HCO*(16); X(1), CH3X(35); X(1), CH3X(35); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH3CHO(78)=HCO*(16)+CH3X(35) 1.500e-02 0.000 1.195 STICK
1672. HCO*(16) + CH3X(35) ⇔ X(1) + C2H4OX(61) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.2+5.6+9.6+11.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(226.981,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 54.25
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = 55.64
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(35), C2H4OX(61); HCO*(16), C2H4OX(61); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+CH3X(35)=X(1)+C2H4OX(61) 3.048000e+21 0.000 54.250
1674. CH2X(36) + HCOOH*(19) ⇔ HCOO*(17) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -14.07
S298 (cal/mol*K) = -2.99
G298 (kcal/mol) = -13.18
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), HCOO*(17); CH2X(36), CH3X(35); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2X(36)+HCOOH*(19)=HCOO*(17)+CH3X(35) 4.070000e+24 -0.274 52.199
1677. CH2X(36) + HCOOH*(19) ⇔ COOH*(18) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -10.60
S298 (cal/mol*K) = 6.72
G298 (kcal/mol) = -12.60
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), COOH*(18); CH2X(36), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2X(36)+HCOOH*(19)=COOH*(18)+CH3X(35) 1.405000e+24 -0.101 22.156
1678. X(1) + X(1) + S(116) ⇔ COOH*(18) + CH3X(35) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(58.1858,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 57.0 to 58.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.62
S298 (cal/mol*K) = -30.37
G298 (kcal/mol) = 22.67
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(116), COOH*(18); X(1), CH3X(35); X(1), CH3X(35); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 57.0 to 58.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(116)=COOH*(18)+CH3X(35) 1.500e-02 0.000 13.907 STICK
1679. COOH*(18) + CH3X(35) ⇔ X(1) + SX(598) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+8.1+11.2+12.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(179.92,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 40.77
S298 (cal/mol*K) = -10.64
G298 (kcal/mol) = 43.94
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(35), SX(598); COOH*(18), SX(598); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+CH3X(35)=X(1)+SX(598) 3.048000e+21 0.000 43.002
1680. X(1) + SX(238) ⇔ COOH*(18) + CH3X(35) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.6+14.2+15.4+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(69.6109,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW Ea raised from 67.4 to 69.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.02
S298 (cal/mol*K) = -23.45
G298 (kcal/mol) = 23.01
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(238), CH3X(35); SX(238), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW ! Ea raised from 67.4 to 69.6 kJ/mol to match endothermicity of reaction. X(1)+SX(238)=COOH*(18)+CH3X(35) 5.420154e+21 0.043 16.637
1682. HCOOH*(19) + CH3X(35) ⇔ H*(10) + SX(238) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -12.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.14
S298 (cal/mol*K) = 22.14
G298 (kcal/mol) = -12.73
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: HCOOH*(19), SX(238); CH3X(35), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.8 to 0.0 kJ/mol. HCOOH*(19)+CH3X(35)=H*(10)+SX(238) 1.000000e+17 0.000 0.000
1684. HCOOH*(19) + CH3X(35) ⇔ X(1) + SX(246) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -0.24
S298 (cal/mol*K) = 4.26
G298 (kcal/mol) = -1.51
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(35), SX(246); HCOOH*(19), SX(246); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3X(35)=X(1)+SX(246) 3.125000e+24 -0.475 28.011
1685. HCOOH*(19) + CH3X(35) ⇔ X(1) + SX(169) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 24.09
S298 (cal/mol*K) = 0.67
G298 (kcal/mol) = 23.89
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(35), SX(169); HCOOH*(19), SX(169); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCOOH*(19)+CH3X(35)=X(1)+SX(169) 3.125000e+24 -0.475 28.011
1686. HCOOH*(19) + CH3X(35) ⇔ CH2X(36) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+9.2+11.7+13.0
SurfaceArrhenius(A=(5.535e+16,'m^2/(mol*s)'), n=0, Ea=(144.706,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 34.59
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = 36.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), CH3O2*(22); CH3X(35), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3X(35)=CH2X(36)+CH3O2*(22) 5.535000e+20 0.000 34.586
1687. HCOOH*(19) + CH3X(35) ⇔ CH2X(36) + CH3O2X(52) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+6.9+10.2+11.8
SurfaceArrhenius(A=(5.535e+16,'m^2/(mol*s)'), n=0, Ea=(187.57,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 44.83
S298 (cal/mol*K) = -1.25
G298 (kcal/mol) = 45.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), CH3O2X(52); CH3X(35), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+CH3X(35)=CH2X(36)+CH3O2X(52) 5.535000e+20 0.000 44.830
1690. CH2O*(20) + CH3X(35) ⇔ X(1) + SX(250) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -13.84
S298 (cal/mol*K) = -20.35
G298 (kcal/mol) = -7.78
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(35), SX(250); CH2O*(20), SX(250); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+CH3X(35)=X(1)+SX(250) 3.125000e+24 -0.475 28.011
1691. CH2O*(20) + CH3X(35) ⇔ CH2X(36) + CH3O*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+12.5+13.9+14.6
SurfaceArrhenius(A=(5.535e+16,'m^2/(mol*s)'), n=0, Ea=(80.9545,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 80.2 to 81.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.17
S298 (cal/mol*K) = -25.61
G298 (kcal/mol) = 26.80
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), CH3O*(21); CH3X(35), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 80.2 to 81.0 kJ/mol to match endothermicity of reaction. CH2O*(20)+CH3X(35)=CH2X(36)+CH3O*(21) 5.535000e+20 0.000 19.349
1692. CH2O*(20) + CH3X(35) ⇔ CH2X(36) + CH3OX(49) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+14.1+15.0+15.4
SurfaceArrhenius(A=(5.535e+16,'m^2/(mol*s)'), n=0, Ea=(50.1675,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.49
S298 (cal/mol*K) = -25.39
G298 (kcal/mol) = 13.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: CH2O*(20), CH3OX(49); CH3X(35), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+CH3X(35)=CH2X(36)+CH3OX(49) 5.535000e+20 0.000 11.990
1693. CH2X(36) + CH3OH*(23) ⇔ CH3X(35) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.71
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -5.81
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), CH3O*(21); CH2X(36), CH3X(35); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2X(36)+CH3OH*(23)=CH3X(35)+CH3O*(21) 4.070000e+24 -0.274 52.199
1694. O*(11) + C2H6X(599) ⇔ CH3X(35) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+14.2+16.2+17.2
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(113.287,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 27.08
S298 (cal/mol*K) = -12.71
G298 (kcal/mol) = 30.86
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H6X(599), CH3O*(21); O*(11), CH3X(35); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+C2H6X(599)=CH3X(35)+CH3O*(21) 2.810000e+24 -0.101 27.076
1695. X(1) + X(1) + DME(600) ⇔ CH3X(35) + CH3O*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(10.2301,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 9.4 to 10.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.25
S298 (cal/mol*K) = -33.84
G298 (kcal/mol) = 12.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: DME(600), CH3O*(21); X(1), CH3X(35); X(1), CH3X(35); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 9.4 to 10.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+DME(600)=CH3X(35)+CH3O*(21) 1.500e-02 0.000 2.445 STICK
1696. X(1) + DMEX(253) ⇔ CH3X(35) + CH3O*(21) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.6+15.8+16.4
SurfaceArrhenius(A=(1.08403e+18,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 13.34
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = 14.83
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: DMEX(253), CH3X(35); DMEX(253), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+DMEX(253)=CH3X(35)+CH3O*(21) 1.084031e+22 0.043 16.108
1697. CH2X(36) + SX(184) ⇔ CH3X(35) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.49
S298 (cal/mol*K) = -16.77
G298 (kcal/mol) = -14.49
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), CH3O2*(22); CH2X(36), CH3X(35); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(36)+SX(184)=CH3X(35)+CH3O2*(22) 8.140000e+24 -0.274 52.199
1698. O*(11) + SX(370) ⇔ CH3X(35) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.76
S298 (cal/mol*K) = 3.11
G298 (kcal/mol) = 18.83
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), CH3O2*(22); O*(11), CH3X(35); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(370)=CH3X(35)+CH3O2*(22) 1.405000e+24 -0.101 22.156
1699. X(1) + X(1) + COCO(371) ⇔ CH3X(35) + CH3O2*(22) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.03
S298 (cal/mol*K) = -27.27
G298 (kcal/mol) = 7.10
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COCO(371), CH3O2*(22); X(1), CH3X(35); X(1), CH3X(35); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COCO(371)=CH3X(35)+CH3O2*(22) 7.500e-03 0.000 1.195 STICK
1700. X(1) + SX(256) ⇔ CH3X(35) + CH3O2*(22) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 10.06
S298 (cal/mol*K) = 1.56
G298 (kcal/mol) = 9.60
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(256), CH3X(35); SX(256), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(256)=CH3X(35)+CH3O2*(22) 5.420154e+21 0.043 16.108
1701. CH3X(35) + CH3OH*(23) ⇔ OH*(12) + C2H6X(599) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -20.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.88
S298 (cal/mol*K) = 6.08
G298 (kcal/mol) = -11.69
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3OH*(23), C2H6X(599); CH3X(35), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -20.7 to 0.0 kJ/mol. CH3X(35)+CH3OH*(23)=OH*(12)+C2H6X(599) 1.000000e+17 0.000 0.000
1702. CH3X(35) + CH3OH*(23) ⇔ H*(10) + SX(370) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -25.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.06
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -11.13
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH3OH*(23), SX(370); CH3X(35), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.2 to 0.0 kJ/mol. CH3X(35)+CH3OH*(23)=H*(10)+SX(370) 3.000000e+17 0.000 0.000
1703. H*(10) + DMEX(253) ⇔ CH3X(35) + CH3OH*(23) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.2+13.2+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(1.14695,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -0.9 to 0.0 kJ/mol. Ea raised from 0.0 to 1.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = -0.44
S298 (cal/mol*K) = 6.04
G298 (kcal/mol) = -2.24
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: DMEX(253), CH3OH*(23); H*(10), CH3X(35); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -0.9 to 0.0 kJ/mol. ! Ea raised from 0.0 to 1.1 kJ/mol to match endothermicity of reaction. H*(10)+DMEX(253)=CH3X(35)+CH3OH*(23) 2.000000e+17 0.000 0.274
1704. CHOX2(64) + CH2X(36) ⇔ COXX(63) + CH3X(35) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -35.88
S298 (cal/mol*K) = 5.09
G298 (kcal/mol) = -37.40
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH3X(35); CHOX2(64), COXX(63); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+CH2X(36)=COXX(63)+CH3X(35) 1.390000e+21 0.101 4.541
1705. X(1) + SX(293) ⇔ COXX(63) + CH3X(35) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.55
S298 (cal/mol*K) = -0.21
G298 (kcal/mol) = 0.61
! Template reaction: Surface_Dissociation ! Flux pairs: SX(293), CH3X(35); SX(293), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(293)=COXX(63)+CH3X(35) 7.359755e+22 -0.106 6.489
1707. CH2X(36) + CH2OX2(55) ⇔ CHOX2(64) + CH3X(35) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.28
S298 (cal/mol*K) = 4.64
G298 (kcal/mol) = -18.66
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH3X(35); CH2OX2(55), CHOX2(64); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(36)+CH2OX2(55)=CHOX2(64)+CH3X(35) 2.780000e+21 0.101 4.541
1709. CH2X(36) + CH3OH*(23) ⇔ CH3X(35) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.39
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -19.55
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), CH3OX(49); CH2X(36), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2X(36)+CH3OH*(23)=CH3X(35)+CH3OX(49) 4.215000e+24 -0.101 22.156 DUPLICATE
1710. CH2X(36) + CH3OH*(23) ⇔ CH3X(35) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.39
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -19.55
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), CH3OX(49); CH2X(36), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CH2X(36)+CH3OH*(23)=CH3X(35)+CH3OX(49) 1.405000e+24 -0.101 22.156 DUPLICATE
1711. CH2OX(57) + CH4X(66) ⇔ CH3X(35) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+15.6+17.2+18.0
SurfaceArrhenius(A=(5.62e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.56
S298 (cal/mol*K) = -21.43
G298 (kcal/mol) = -2.17
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(57), CH3OX(49); CH4X(66), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2OX(57)+CH4X(66)=CH3X(35)+CH3OX(49) 5.620000e+24 -0.101 22.156
1712. X(1) + X(1) + C2H6O(601) ⇔ CH3X(35) + CH3OX(49) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5.27503,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 5.0 to 5.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.07
S298 (cal/mol*K) = -36.53
G298 (kcal/mol) = 11.96
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6O(601), CH3OX(49); X(1), CH3X(35); X(1), CH3X(35); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 5.0 to 5.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H6O(601)=CH3X(35)+CH3OX(49) 1.500e-02 0.000 1.261 STICK
1713. X(1) + SX(370) ⇔ CH3X(35) + CH3OX(49) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 12.16
S298 (cal/mol*K) = -7.70
G298 (kcal/mol) = 14.46
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(370), CH3X(35); SX(370), CH3OX(49); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(370)=CH3X(35)+CH3OX(49) 5.420154e+21 0.043 16.108
1714. CH3X(35) + SX(387) ⇔ X(1) + SX(602) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+5.8+9.7+11.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(223.758,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 53.48
S298 (cal/mol*K) = -2.59
G298 (kcal/mol) = 54.25
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(35), SX(602); SX(387), SX(602); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CH3X(35)+SX(387)=X(1)+SX(602) 3.048000e+21 0.000 53.479
1715. CH3X(35) + SX(421) ⇔ X(1) + SX(603) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.1+5.8+9.8+11.8
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(228.847,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 226.7 to 228.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.18
S298 (cal/mol*K) = -3.70
G298 (kcal/mol) = 55.28
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(35), SX(603); SX(421), SX(603); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 226.7 to 228.8 kJ/mol to match endothermicity of reaction. CH3X(35)+SX(421)=X(1)+SX(603) 6.096000e+21 0.000 54.696
1716. CH2X(36) + SX(227) ⇔ CH3X(35) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -26.94
S298 (cal/mol*K) = 2.12
G298 (kcal/mol) = -27.57
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(227), SX(213); CH2X(36), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2X(36)+SX(227)=CH3X(35)+SX(213) 1.405000e+24 -0.101 22.156
1717. CO*(14) + SX(370) ⇔ CH3X(35) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.87
S298 (cal/mol*K) = -0.38
G298 (kcal/mol) = 20.98
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(213); CO*(14), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(370)=CH3X(35)+SX(213) 1.405000e+24 -0.101 22.156
1718. X(1) + X(1) + S(604) ⇔ CH3X(35) + SX(213) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -4.04
S298 (cal/mol*K) = -33.68
G298 (kcal/mol) = 6.00
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(604), SX(213); X(1), CH3X(35); X(1), CH3X(35); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(604)=CH3X(35)+SX(213) 1.500e-02 0.000 1.195 STICK
1719. CH3X(35) + SX(213) ⇔ X(1) + SX(605) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8+4.9+9.1+11.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(241.858,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 57.81
S298 (cal/mol*K) = -2.88
G298 (kcal/mol) = 58.66
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(35), SX(605); SX(213), SX(605); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CH3X(35)+SX(213)=X(1)+SX(605) 3.048000e+21 0.000 57.805
1720. X(1) + SX(518) ⇔ CH3X(35) + SX(213) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 7.05
S298 (cal/mol*K) = -4.85
G298 (kcal/mol) = 8.50
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(518), CH3X(35); SX(518), SX(213); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(518)=CH3X(35)+SX(213) 5.420154e+21 0.043 16.108
1721. CH3OH*(23) + SX(418) ⇔ CH3X(35) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -6.94
S298 (cal/mol*K) = -6.01
G298 (kcal/mol) = -5.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(418), SX(213); CH3OH*(23), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW CH3OH*(23)+SX(418)=CH3X(35)+SX(213) 1.000000e+17 0.000 0.000
1722. CH4X(66) + SX(494) ⇔ CH3X(35) + SX(213) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -21.27
S298 (cal/mol*K) = -24.22
G298 (kcal/mol) = -14.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(213); CH4X(66), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH4X(66)+SX(494)=CH3X(35)+SX(213) 4.000000e+17 0.000 0.000
1723. CH2X(36) + SX(219) ⇔ CH3X(35) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -26.00
S298 (cal/mol*K) = -4.28
G298 (kcal/mol) = -24.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(219), SX(206); CH2X(36), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(36)+SX(219)=CH3X(35)+SX(206) 2.810000e+24 -0.101 22.156
1725. X(1) + X(1) + S(606) ⇔ CH3X(35) + SX(206) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.40
S298 (cal/mol*K) = -31.49
G298 (kcal/mol) = 7.99
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(606), SX(206); X(1), CH3X(35); X(1), CH3X(35); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(606)=CH3X(35)+SX(206) 1.500e-02 0.000 1.195 STICK
1726. CH3X(35) + SX(206) ⇔ X(1) + SX(607) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+10.2+12.6+13.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(139.691,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 22.97
S298 (cal/mol*K) = -6.16
G298 (kcal/mol) = 24.80
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(35), SX(607); SX(206), SX(607); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CH3X(35)+SX(206)=X(1)+SX(607) 3.048000e+21 0.000 33.387
1727. X(1) + SX(568) ⇔ CH3X(35) + SX(206) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 1.00
S298 (cal/mol*K) = -24.57
G298 (kcal/mol) = 8.32
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(568), CH3X(35); SX(568), SX(206); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(568)=CH3X(35)+SX(206) 5.420154e+21 0.043 16.108
1728. CH4X(66) + C2O2X(205) ⇔ CH3X(35) + SX(206) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+13.9+13.9+13.9
SurfaceArrhenius(A=(8e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -56.10
S298 (cal/mol*K) = -63.61
G298 (kcal/mol) = -37.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: C2O2X(205), SX(206); CH4X(66), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CH4X(66)+C2O2X(205)=CH3X(35)+SX(206) 8.000000e+17 0.000 0.000
1729. CH3X(35) + CH4X(66) ⇔ H*(10) + C2H6X(599) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_Single_vdW Ea raised from -19.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.39
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -6.13
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: CH4X(66), C2H6X(599); CH3X(35), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -19.6 to 0.0 kJ/mol. CH3X(35)+CH4X(66)=H*(10)+C2H6X(599) 4.000000e+17 0.000 0.000
1730. CH2X(36) + CH4X(66) ⇔ CH3X(35) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+15.6+17.2+18.0
SurfaceArrhenius(A=(5.62e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.92
S298 (cal/mol*K) = -14.70
G298 (kcal/mol) = 2.46
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH4X(66), CH3X(35); CH2X(36), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2X(36)+CH4X(66)=CH3X(35)+CH3X(35) 5.620000e+24 -0.101 22.156
1731. X(1) + X(1) + C2H6(608) ⇔ CH3X(35) + CH3X(35) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(93.3753,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 92.3 to 93.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.06
S298 (cal/mol*K) = -27.25
G298 (kcal/mol) = 30.18
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6(608), CH3X(35); X(1), CH3X(35); X(1), CH3X(35); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 92.3 to 93.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H6(608)=CH3X(35)+CH3X(35) 1.500e-02 0.000 22.317 STICK
1732. X(1) + C2H6X(599) ⇔ CH3X(35) + CH3X(35) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+11.8+13.8+14.8
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(116.93,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 27.95
S298 (cal/mol*K) = -11.80
G298 (kcal/mol) = 31.46
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: C2H6X(599), CH3X(35); C2H6X(599), CH3X(35); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+C2H6X(599)=CH3X(35)+CH3X(35) 5.420154e+21 0.043 27.947
1733. SX(440) ⇔ O*(11) + SX(609) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+6.9+8.7+9.7
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(102.445,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 102.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.39
S298 (cal/mol*K) = 12.70
G298 (kcal/mol) = 20.60
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(440), O*(11); SX(440), SX(609); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 102.4 kJ/mol to match endothermicity of reaction. SX(440)=O*(11)+SX(609) 8.960000e+10 0.422 24.485
1734. SX(440) ⇔ SX(610) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+7.8+9.3+10.1
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(88.3437,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 family: Surface_Migration Ea raised from 86.6 to 88.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.71
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = 21.58
! Template reaction: Surface_Migration ! Flux pairs: SX(440), SX(610); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! family: Surface_Migration ! Ea raised from 86.6 to 88.3 kJ/mol to match endothermicity of reaction. SX(440)=SX(610) 2.500000e+12 0.000 21.115
1735. SX(440) ⇔ SX(611) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.2+3.2+6.4+8.0
SurfaceArrhenius(A=(5e+12,'s^-1'), n=0, Ea=(181.052,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration Ea raised from 178.4 to 181.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.64
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = 42.59
! Template reaction: Surface_Migration ! Flux pairs: SX(440), SX(611); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration ! Ea raised from 178.4 to 181.1 kJ/mol to match endothermicity of reaction. SX(440)=SX(611) 5.000000e+12 0.000 43.272
1736. X(1) + SX(440) ⇔ COXX(63) + SX(386) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+14.6+15.9+16.5
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(75.7685,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 18.11
S298 (cal/mol*K) = -12.22
G298 (kcal/mol) = 21.75
! Template reaction: Surface_Dissociation ! Flux pairs: SX(440), COXX(63); SX(440), SX(386); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(440)=COXX(63)+SX(386) 7.359755e+22 -0.106 18.109
1737. X(1) + SX(440) ⇔ CO*(14) + SX(395) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+13.6+15.2+16.0
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(94.8796,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 94.6 to 94.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.61
S298 (cal/mol*K) = -6.81
G298 (kcal/mol) = 24.64
! Template reaction: Surface_Dissociation ! Flux pairs: SX(440), CO*(14); SX(440), SX(395); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 94.6 to 94.9 kJ/mol to match endothermicity of reaction. X(1)+SX(440)=CO*(14)+SX(395) 7.359755e+22 -0.106 22.677
1738. H*(10) + SX(612) ⇔ X(1) + SX(440) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+9.5+12.2+13.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(151.995,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=C;H-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 28.41
S298 (cal/mol*K) = 3.52
G298 (kcal/mol) = 27.36
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(612), SX(440); H*(10), SX(440); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=C;H-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta H*(10)+SX(612)=X(1)+SX(440) 3.048000e+21 0.000 36.328
1739. X(1) + SX(440) ⇔ SX(613) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+14.2+15.3+15.9
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(58.4836,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate Ea raised from 58.5 to 58.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.98
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 13.98
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), SX(613); SX(440), SX(613); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate ! Ea raised from 58.5 to 58.5 kJ/mol to match endothermicity of reaction. X(1)+SX(440)=SX(613) 4.270000e+19 0.549 13.978
1740. CO2(4) + SX(440) ⇔ SX(614) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(141.401,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 137.4 to 141.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.85
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = 41.50
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(614); SX(440), SX(614); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 137.4 to 141.4 kJ/mol to match endothermicity of reaction. CO2(4)+SX(440)=SX(614) 1.000e-01 0.000 33.796 STICK
1741. CO2(4) + SX(440) ⇔ SX(615) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(192.71,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 187.9 to 192.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.92
S298 (cal/mol*K) = -23.02
G298 (kcal/mol) = 51.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(615); SX(440), SX(615); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 187.9 to 192.7 kJ/mol to match endothermicity of reaction. CO2(4)+SX(440)=SX(615) 1.000e-01 0.000 46.059 STICK
1742. CO2(4) + SX(440) ⇔ SX(616) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(150.631,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 146.3 to 150.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.97
S298 (cal/mol*K) = -26.32
G298 (kcal/mol) = 42.81
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(616); SX(440), SX(616); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 146.3 to 150.6 kJ/mol to match endothermicity of reaction. CO2(4)+SX(440)=SX(616) 1.000e-01 0.000 36.002 STICK
1743. CO2(4) + SX(440) ⇔ SX(617) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(377.356,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 371.6 to 377.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.81
S298 (cal/mol*K) = -26.05
G298 (kcal/mol) = 96.57
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(617); SX(440), SX(617); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 371.6 to 377.4 kJ/mol to match endothermicity of reaction. CO2(4)+SX(440)=SX(617) 1.000e-01 0.000 90.190 STICK
1744. CH2O(6) + SX(440) ⇔ SX(618) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 3.45
S298 (cal/mol*K) = -32.93
G298 (kcal/mol) = 13.27
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(618); SX(440), SX(618); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(440)=SX(618) 5.000e-02 0.000 17.462 STICK
1745. CH2O(6) + SX(440) ⇔ SX(483) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(111.012,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 106.0 to 111.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.34
S298 (cal/mol*K) = -26.88
G298 (kcal/mol) = 33.35
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(483); SX(440), SX(483); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 106.0 to 111.0 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(440)=SX(483) 5.000e-02 0.000 26.533 STICK
1746. CH2O(6) + SX(440) ⇔ SX(619) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -22.67
S298 (cal/mol*K) = -35.65
G298 (kcal/mol) = -12.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(619); SX(440), SX(619); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(440)=SX(619) 5.000e-02 0.000 17.462 STICK
1747. CH2O(6) + SX(440) ⇔ SX(484) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(320.903,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 315.8 to 320.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.49
S298 (cal/mol*K) = -19.04
G298 (kcal/mol) = 81.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(484); SX(440), SX(484); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 315.8 to 320.9 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(440)=SX(484) 5.000e-02 0.000 76.698 STICK
1748. HCOOH(7) + SX(440) ⇔ SX(620) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.93
S298 (cal/mol*K) = -28.52
G298 (kcal/mol) = 22.43
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(620); SX(440), SX(620); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(440)=SX(620) 5.000e-02 0.000 17.462 STICK
1749. HCOOH(7) + SX(440) ⇔ SX(478) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(190.755,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 187.9 to 190.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.91
S298 (cal/mol*K) = -19.20
G298 (kcal/mol) = 50.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(478); SX(440), SX(478); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 187.9 to 190.8 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(440)=SX(478) 5.000e-02 0.000 45.592 STICK
1750. HCOOH(7) + SX(440) ⇔ SX(621) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.54
S298 (cal/mol*K) = -33.96
G298 (kcal/mol) = 21.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(621); SX(440), SX(621); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(440)=SX(621) 5.000e-02 0.000 17.462 STICK
1751. HCOOH(7) + SX(440) ⇔ SX(479) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(393.777,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 391.4 to 393.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.54
S298 (cal/mol*K) = -15.90
G298 (kcal/mol) = 98.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(479); SX(440), SX(479); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 391.4 to 393.8 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(440)=SX(479) 5.000e-02 0.000 94.115 STICK
1752. HCOOCH3(9) + SX(440) ⇔ SX(622) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.74
S298 (cal/mol*K) = -30.51
G298 (kcal/mol) = 23.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(622); SX(440), SX(622); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOCH3(9)+SX(440)=SX(622) 5.000e-02 0.000 17.462 STICK
1753. HCOOCH3(9) + SX(440) ⇔ SX(623) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(193.765,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 191.3 to 193.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.72
S298 (cal/mol*K) = -21.19
G298 (kcal/mol) = 52.03
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(623); SX(440), SX(623); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 191.3 to 193.8 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+SX(440)=SX(623) 5.000e-02 0.000 46.311 STICK
1754. HCOOCH3(9) + SX(440) ⇔ SX(624) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.35
S298 (cal/mol*K) = -35.94
G298 (kcal/mol) = 23.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(624); SX(440), SX(624); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOCH3(9)+SX(440)=SX(624) 5.000e-02 0.000 17.462 STICK
1755. HCOOCH3(9) + SX(440) ⇔ SX(625) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(396.786,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 394.8 to 396.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 94.35
S298 (cal/mol*K) = -17.89
G298 (kcal/mol) = 99.68
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(625); SX(440), SX(625); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 394.8 to 396.8 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+SX(440)=SX(625) 5.000e-02 0.000 94.834 STICK
1756. X(1) + SX(446) ⇔ H*(10) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.3+16.4+16.8+17.0
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(21.9572,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 0.0 to 22.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.70
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = 7.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(446), H*(10); SX(446), SX(440); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 22.0 kJ/mol to match endothermicity of reaction. X(1)+SX(446)=H*(10)+SX(440) 3.710000e+21 0.000 5.248
1757. H*(10) + SX(440) ⇔ X(1) + SX(626) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+6.1+9.9+11.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(218.586,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 217.5 to 218.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.99
S298 (cal/mol*K) = 4.46
G298 (kcal/mol) = 50.67
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(626); SX(440), SX(626); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 217.5 to 218.6 kJ/mol to match endothermicity of reaction. H*(10)+SX(440)=X(1)+SX(626) 3.048000e+21 0.000 52.243
1758. O2X2(185) + SX(609) ⇔ O*(11) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -73.57
S298 (cal/mol*K) = -14.65
G298 (kcal/mol) = -69.21
! Template reaction: Surface_Abstraction ! Flux pairs: SX(609), SX(440); O2X2(185), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(185)+SX(609)=O*(11)+SX(440) 8.800000e+22 0.101 10.134
1759. CO*(14) + SX(396) ⇔ O*(11) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.39
S298 (cal/mol*K) = 1.75
G298 (kcal/mol) = -6.91
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), SX(440); SX(396), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(396)=O*(11)+SX(440) 1.390000e+21 0.101 4.541
1760. CO2X3(270) + SX(418) ⇔ O*(11) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+7.0+10.2+11.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(183.521,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 43.86
S298 (cal/mol*K) = 5.89
G298 (kcal/mol) = 42.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(418), SX(440); CO2X3(270), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X3(270)+SX(418)=O*(11)+SX(440) 3.690000e+20 0.000 43.863
1761. SX(627) ⇔ O*(11) + SX(440) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+12.0+12.2+12.4
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(10.3232,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 10.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.27
S298 (cal/mol*K) = -2.97
G298 (kcal/mol) = 4.15
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(627), SX(440); SX(627), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 10.3 kJ/mol to match endothermicity of reaction. SX(627)=O*(11)+SX(440) 1.792000e+11 0.422 2.467
1762. X(1) + SX(628) ⇔ O*(11) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C=O;VacantSite] Euclidian distance = 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 4.11
S298 (cal/mol*K) = -2.97
G298 (kcal/mol) = 5.00
! Template reaction: Surface_Dissociation ! Flux pairs: SX(628), SX(440); SX(628), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C=O;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Dissociation X(1)+SX(628)=O*(11)+SX(440) 2.250000e+20 0.188 7.075
1763. X(1) + SX(629) ⇔ O*(11) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -80.45
S298 (cal/mol*K) = -11.92
G298 (kcal/mol) = -76.90
! Template reaction: Surface_Dissociation ! Flux pairs: SX(629), SX(440); SX(629), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(629)=O*(11)+SX(440) 2.250000e+20 0.188 7.075
1764. OH*(12) + SX(440) ⇔ O*(11) + SX(446) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 24 used for C=*;*OH Exact match found for rate rule [C=*;*OH] Euclidian distance = 0 family: Surface_Abstraction""")
H298 (kcal/mol) = -9.12
S298 (cal/mol*K) = 0.18
G298 (kcal/mol) = -9.17
! Template reaction: Surface_Abstraction ! Flux pairs: OH*(12), O*(11); SX(440), SX(446); ! From training reaction 24 used for C=*;*OH ! Exact match found for rate rule [C=*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction OH*(12)+SX(440)=O*(11)+SX(446) 1.390000e+21 0.101 4.541
1765. X(1) + SX(630) ⇔ OH*(12) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.8+3.9+9.0+11.6
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(300.047,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-OH;VacantSite Exact match found for rate rule [C-OH;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 71.71
S298 (cal/mol*K) = 2.00
G298 (kcal/mol) = 71.12
! Template reaction: Surface_Dissociation ! Flux pairs: SX(630), OH*(12); SX(630), SX(440); ! From training reaction 4 used for C-OH;VacantSite ! Exact match found for rate rule [C-OH;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(630)=OH*(12)+SX(440) 1.460000e+24 -0.213 71.713
1766. OH*(12) + SX(440) ⇔ X(1) + SX(631) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.1-3.3+3.6+7.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(398.461,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 397.7 to 398.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.05
S298 (cal/mol*K) = 3.04
G298 (kcal/mol) = 94.15
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(631); SX(440), SX(631); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 397.7 to 398.5 kJ/mol to match endothermicity of reaction. OH*(12)+SX(440)=X(1)+SX(631) 3.048000e+21 0.000 95.234
1767. H2O*(13) + SX(440) ⇔ OH*(12) + SX(446) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.93
S298 (cal/mol*K) = -8.21
G298 (kcal/mol) = 15.38
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(446); H2O*(13), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+SX(440)=OH*(12)+SX(446) 8.140000e+24 -0.274 52.199
1768. H2O*(13) + SX(440) ⇔ H*(10) + SX(630) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -53.09
S298 (cal/mol*K) = -14.81
G298 (kcal/mol) = -48.67
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(630); H2O*(13), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+SX(440)=H*(10)+SX(630) 4.782614e+24 -0.188 37.177
1769. O*(11) + SX(632) ⇔ CO*(14) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -78.29
S298 (cal/mol*K) = -6.45
G298 (kcal/mol) = -76.36
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(440); SX(632), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(632)=CO*(14)+SX(440) 5.296934e+21 -0.037 14.364
1771. SX(274) + SX(418) ⇔ CO*(14) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -102.57
S298 (cal/mol*K) = -2.79
G298 (kcal/mol) = -101.74
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(274), SX(440); SX(418), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(274)+SX(418)=CO*(14)+SX(440) 1.845000e+20 0.000 0.000
1772. SX(633) ⇔ CO*(14) + SX(440) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -84.45
S298 (cal/mol*K) = -11.04
G298 (kcal/mol) = -81.16
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(633), SX(440); SX(633), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(633)=CO*(14)+SX(440) 8.960000e+10 0.422 0.000
1773. X(1) + SX(634) ⇔ CO*(14) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.41
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -16.45
! Template reaction: Surface_Dissociation ! Flux pairs: SX(634), SX(440); SX(634), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(634)=CO*(14)+SX(440) 7.359755e+22 -0.106 6.489
1774. X(1) + SX(635) ⇔ CO*(14) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -56.63
S298 (cal/mol*K) = -13.61
G298 (kcal/mol) = -52.57
! Template reaction: Surface_Dissociation ! Flux pairs: SX(635), SX(440); SX(635), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(635)=CO*(14)+SX(440) 1.460000e+24 -0.213 12.978
1775. CO*(14) + SX(440) ⇔ X(1) + SX(636) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -45.5-14.0-3.5+1.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(602.95,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 600.7 to 602.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 143.56
S298 (cal/mol*K) = -13.97
G298 (kcal/mol) = 147.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(636); CO*(14), SX(636); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 600.7 to 602.9 kJ/mol to match endothermicity of reaction. CO*(14)+SX(440)=X(1)+SX(636) 3.048000e+21 0.000 144.108
1776. CO*(14) + SX(440) ⇔ X(1) + SX(477) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.0-2.8+4.0+7.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(387.648,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 385.6 to 387.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.17
S298 (cal/mol*K) = 21.06
G298 (kcal/mol) = 85.89
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(477); CO*(14), SX(477); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 385.6 to 387.6 kJ/mol to match endothermicity of reaction. CO*(14)+SX(440)=X(1)+SX(477) 3.048000e+21 0.000 92.650
1777. CO2*(15) + SX(440) ⇔ X(1) + SX(614) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+12.4+14.6+15.7
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(134.144,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 133.1 to 134.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.81
S298 (cal/mol*K) = -5.83
G298 (kcal/mol) = 33.55
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(614); CO2*(15), SX(614); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 133.1 to 134.1 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(440)=X(1)+SX(614) 6.250000e+24 -0.475 32.061
1778. CO2*(15) + SX(440) ⇔ X(1) + SX(615) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+9.7+12.8+14.4
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(185.453,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 183.6 to 185.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.88
S298 (cal/mol*K) = 0.18
G298 (kcal/mol) = 43.83
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(615); CO2*(15), SX(615); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 183.6 to 185.5 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(440)=X(1)+SX(615) 6.250000e+24 -0.475 44.324
1779. CO2*(15) + SX(440) ⇔ X(1) + SX(616) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+11.9+14.3+15.5
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(143.373,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 142.0 to 143.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.93
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = 34.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(616); CO2*(15), SX(616); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 142.0 to 143.4 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(440)=X(1)+SX(616) 6.250000e+24 -0.475 34.267
1780. CO2*(15) + SX(440) ⇔ X(1) + SX(617) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.1+0.0+6.4+9.6
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(370.098,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 367.3 to 370.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.78
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = 88.62
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(617); CO2*(15), SX(617); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 367.3 to 370.1 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(440)=X(1)+SX(617) 6.250000e+24 -0.475 88.456
1781. CO2*(15) + SX(440) ⇔ O*(11) + SX(637) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.6+13.6+14.6+15.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(56.6847,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 9.20
S298 (cal/mol*K) = -8.32
G298 (kcal/mol) = 11.68
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(637); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(440)=O*(11)+SX(637) 3.690000e+20 0.000 13.548
1782. CO2*(15) + SX(440) ⇔ CO3X2(278) + SX(609) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+6.4+9.8+11.5
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(195.597,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 46.75
S298 (cal/mol*K) = 12.14
G298 (kcal/mol) = 43.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(609); CO2*(15), CO3X2(278); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(440)=CO3X2(278)+SX(609) 3.690000e+20 0.000 46.749
1783. CO2*(15) + SX(440) ⇔ COXX(63) + SX(426) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+15.2+15.7+15.9
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(25.5201,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -8.54
S298 (cal/mol*K) = -8.73
G298 (kcal/mol) = -5.94
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(426); CO2*(15), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(440)=COXX(63)+SX(426) 3.690000e+20 0.000 6.099
1784. CO2*(15) + SX(440) ⇔ CO*(14) + SX(628) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.9+14.2+15.0+15.4
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(45.0971,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 2.60
S298 (cal/mol*K) = -12.35
G298 (kcal/mol) = 6.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(628); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(440)=CO*(14)+SX(628) 3.690000e+20 0.000 10.778
1785. CO2*(15) + SX(440) ⇔ O*(11) + SX(635) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.1+2.7+7.3+9.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(265.021,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 63.34
S298 (cal/mol*K) = -1.71
G298 (kcal/mol) = 63.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(635); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(440)=O*(11)+SX(635) 3.690000e+20 0.000 63.341
1786. CO2*(15) + SX(440) ⇔ CO3X2(279) + SX(609) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.5-9.0-0.5+3.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(489.193,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 116.92
S298 (cal/mol*K) = 15.83
G298 (kcal/mol) = 112.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(609); CO2*(15), CO3X2(279); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(440)=CO3X2(279)+SX(609) 3.690000e+20 0.000 116.920
1787. CO2*(15) + SX(440) ⇔ COXX(63) + SX(423) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.0+14.2+14.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(67.3957,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 15.29
S298 (cal/mol*K) = -8.61
G298 (kcal/mol) = 17.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(423); CO2*(15), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(440)=COXX(63)+SX(423) 3.690000e+20 0.000 16.108
1788. CO2*(15) + SX(440) ⇔ CO*(14) + SX(638) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+10.7+12.6+13.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(112.813,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 110.6 to 112.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.43
S298 (cal/mol*K) = -12.23
G298 (kcal/mol) = 30.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(638); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 110.6 to 112.8 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(440)=CO*(14)+SX(638) 3.690000e+20 0.000 26.963
1789. HCO*(16) + SX(440) ⇔ CO*(14) + SX(446) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -9.95
S298 (cal/mol*K) = -1.96
G298 (kcal/mol) = -9.37
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), CO*(14); SX(440), SX(446); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+SX(440)=CO*(14)+SX(446) 1.390000e+21 0.101 4.541
1790. X(1) + SX(639) ⇔ HCO*(16) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.79
S298 (cal/mol*K) = -1.45
G298 (kcal/mol) = -8.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(639), HCO*(16); SX(639), SX(440); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(639)=HCO*(16)+SX(440) 7.359755e+22 -0.106 6.489
1791. HCO*(16) + SX(440) ⇔ X(1) + SX(640) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+5.5+9.5+11.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(229.86,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 226.8 to 229.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.22
S298 (cal/mol*K) = -0.40
G298 (kcal/mol) = 54.34
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(640); HCO*(16), SX(640); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 226.8 to 229.9 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(440)=X(1)+SX(640) 3.048000e+21 0.000 54.938
1792. HCO*(16) + SX(440) ⇔ X(1) + SX(481) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.9-8.7+0.0+4.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(501.365,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 499.5 to 501.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 119.39
S298 (cal/mol*K) = 7.69
G298 (kcal/mol) = 117.10
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(481); HCO*(16), SX(481); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 499.5 to 501.4 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(440)=X(1)+SX(481) 3.048000e+21 0.000 119.829
1793. HCO*(16) + SX(440) ⇔ X(1) + SX(641) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2+5.1+9.2+11.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(236.485,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 232.7 to 236.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.63
S298 (cal/mol*K) = -0.69
G298 (kcal/mol) = 55.83
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(641); SX(440), SX(641); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 232.7 to 236.5 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(440)=X(1)+SX(641) 3.048000e+21 0.000 56.521
1794. O*(11) + SX(639) ⇔ HCOO*(17) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -18.41
S298 (cal/mol*K) = -7.24
G298 (kcal/mol) = -16.26
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), HCOO*(17); SX(639), SX(440); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(639)=HCOO*(17)+SX(440) 5.296934e+21 -0.037 14.364
1795. CO2*(15) + SX(446) ⇔ HCOO*(17) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.8+14.7+15.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(52.8999,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.04
S298 (cal/mol*K) = -19.15
G298 (kcal/mol) = 12.75
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(446), SX(440); CO2*(15), HCOO*(17); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(446)=HCOO*(17)+SX(440) 3.690000e+20 0.000 12.643
1796. X(1) + SX(642) ⇔ HCOO*(17) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+10.4+13.4+14.9
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(174.46,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 41.70
S298 (cal/mol*K) = -11.43
G298 (kcal/mol) = 45.10
! Template reaction: Surface_Dissociation ! Flux pairs: SX(642), HCOO*(17); SX(642), SX(440); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(642)=HCOO*(17)+SX(440) 1.460000e+24 -0.213 41.697
1797. HCOO*(17) + SX(440) ⇔ X(1) + SX(643) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.1-2.3+4.3+7.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(379.144,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 376.3 to 379.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.94
S298 (cal/mol*K) = 8.48
G298 (kcal/mol) = 87.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(643); SX(440), SX(643); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 376.3 to 379.1 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(440)=X(1)+SX(643) 3.048000e+21 0.000 90.618
1798. COOH*(18) + SX(440) ⇔ CO*(14) + SX(630) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -66.39
S298 (cal/mol*K) = -8.07
G298 (kcal/mol) = -63.99
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), CO*(14); SX(440), SX(630); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction COOH*(18)+SX(440)=CO*(14)+SX(630) 1.390000e+21 0.101 4.541
1799. CO2*(15) + SX(446) ⇔ COOH*(18) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.4+13.5+14.5+15.0
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(58.9935,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] Euclidian distance = 4.47213595499958 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.51
S298 (cal/mol*K) = -9.43
G298 (kcal/mol) = 13.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(446), SX(440); CO2*(15), COOH*(18); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] ! Euclidian distance = 4.47213595499958 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(446)=COOH*(18)+SX(440) 3.690000e+20 0.000 14.100
1800. X(1) + SX(644) ⇔ COOH*(18) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 3.67
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = 3.66
! Template reaction: Surface_Dissociation ! Flux pairs: SX(644), COOH*(18); SX(644), SX(440); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(644)=COOH*(18)+SX(440) 7.359755e+22 -0.106 6.489
1801. COOH*(18) + SX(440) ⇔ X(1) + SX(645) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+8.1+11.2+12.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(180.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 40.90
S298 (cal/mol*K) = -3.82
G298 (kcal/mol) = 42.03
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(645); COOH*(18), SX(645); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+SX(440)=X(1)+SX(645) 3.048000e+21 0.000 43.069
1802. COOH*(18) + SX(440) ⇔ X(1) + SX(646) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.3-9.4-0.4+4.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(514.529,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 514.2 to 514.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 122.90
S298 (cal/mol*K) = 4.27
G298 (kcal/mol) = 121.62
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(646); COOH*(18), SX(646); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 514.2 to 514.5 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(440)=X(1)+SX(646) 3.048000e+21 0.000 122.975
1803. COOH*(18) + SX(440) ⇔ X(1) + SX(647) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+6.8+10.4+12.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(204.223,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 202.4 to 204.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.38
S298 (cal/mol*K) = -2.24
G298 (kcal/mol) = 49.05
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(647); SX(440), SX(647); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 202.4 to 204.2 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(440)=X(1)+SX(647) 3.048000e+21 0.000 48.810
1804. HCOOH*(19) + SX(440) ⇔ OH*(12) + SX(639) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 28.25
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = 28.06
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(639); HCOOH*(19), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW HCOOH*(19)+SX(440)=OH*(12)+SX(639) 4.070000e+24 -0.274 52.199
1805. HCOOH*(19) + SX(440) ⇔ HCOO*(17) + SX(446) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.72
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = 2.64
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(446); HCOOH*(19), HCOO*(17); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HCOOH*(19)+SX(440)=HCOO*(17)+SX(446) 4.070000e+24 -0.274 52.199
1806. HCOOH*(19) + SX(440) ⇔ HCO*(16) + SX(630) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.25
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -51.41
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(630); HCOOH*(19), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW HCOOH*(19)+SX(440)=HCO*(16)+SX(630) 1.405000e+24 -0.101 22.156
1807. HCOOH*(19) + SX(440) ⇔ COOH*(18) + SX(446) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.19
S298 (cal/mol*K) = 3.29
G298 (kcal/mol) = 3.21
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(446); HCOOH*(19), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HCOOH*(19)+SX(440)=COOH*(18)+SX(446) 1.405000e+24 -0.101 22.156
1808. HCOOH*(19) + SX(440) ⇔ H*(10) + SX(644) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.21
S298 (cal/mol*K) = -1.33
G298 (kcal/mol) = 6.61
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(644); HCOOH*(19), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HCOOH*(19)+SX(440)=H*(10)+SX(644) 2.391307e+24 -0.188 37.177
1809. HCOOH*(19) + SX(440) ⇔ H*(10) + SX(642) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -35.28
S298 (cal/mol*K) = 0.41
G298 (kcal/mol) = -35.40
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(642); HCOOH*(19), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HCOOH*(19)+SX(440)=H*(10)+SX(642) 2.391307e+24 -0.188 37.177
1810. HCOOH*(19) + SX(440) ⇔ X(1) + SX(620) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 26.48
S298 (cal/mol*K) = 4.62
G298 (kcal/mol) = 25.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(620); HCOOH*(19), SX(620); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOOH*(19)+SX(440)=X(1)+SX(620) 3.125000e+24 -0.475 28.011
1811. HCOOH*(19) + SX(440) ⇔ X(1) + SX(478) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.2+6.4+10.5+12.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(243.18,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 240.4 to 243.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.46
S298 (cal/mol*K) = 13.94
G298 (kcal/mol) = 53.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(478); HCOOH*(19), SX(478); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 240.4 to 243.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(440)=X(1)+SX(478) 3.125000e+24 -0.475 58.122
1812. HCOOH*(19) + SX(440) ⇔ X(1) + SX(621) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 24.09
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = 24.34
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(621); HCOOH*(19), SX(621); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCOOH*(19)+SX(440)=X(1)+SX(621) 3.125000e+24 -0.475 28.011
1813. HCOOH*(19) + SX(440) ⇔ X(1) + SX(479) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.4-4.2+3.4+7.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(446.201,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 443.9 to 446.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 106.09
S298 (cal/mol*K) = 17.24
G298 (kcal/mol) = 100.95
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(479); HCOOH*(19), SX(479); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 443.9 to 446.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(440)=X(1)+SX(479) 3.125000e+24 -0.475 106.645
1814. HCOOH*(19) + SX(440) ⇔ O*(11) + SX(648) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+10.4+12.4+13.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(112.048,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 109.0 to 112.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.04
S298 (cal/mol*K) = 6.55
G298 (kcal/mol) = 24.09
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(648); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 109.0 to 112.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(440)=O*(11)+SX(648) 1.845000e+20 0.000 26.780
1815. HCOOH*(19) + SX(440) ⇔ SX(286) + SX(609) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+8.2+10.9+12.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(154.418,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 36.91
S298 (cal/mol*K) = 27.25
G298 (kcal/mol) = 28.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(609); HCOOH*(19), SX(286); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(440)=SX(286)+SX(609) 1.845000e+20 0.000 36.907
1816. HCOOH*(19) + SX(440) ⇔ COXX(63) + SX(434) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.8+14.5+15.1+15.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(33.6199,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -3.93
S298 (cal/mol*K) = 4.83
G298 (kcal/mol) = -5.37
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(434); HCOOH*(19), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(440)=COXX(63)+SX(434) 1.845000e+20 0.000 8.035
1817. HCOOH*(19) + SX(440) ⇔ CO*(14) + SX(649) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+13.5+14.4+14.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(53.1969,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.21
S298 (cal/mol*K) = 1.20
G298 (kcal/mol) = 6.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(649); HCOOH*(19), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(440)=CO*(14)+SX(649) 1.845000e+20 0.000 12.714
1818. HCOOH*(19) + SX(440) ⇔ O*(11) + SX(650) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.4+6.4+8.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(284.179,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 282.2 to 284.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.44
S298 (cal/mol*K) = 12.72
G298 (kcal/mol) = 63.65
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(650); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 282.2 to 284.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(440)=O*(11)+SX(650) 1.845000e+20 0.000 67.920
1819. HCOOH*(19) + SX(440) ⇔ SX(288) + SX(609) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.5-6.6+1.0+4.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(437.776,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 104.63
S298 (cal/mol*K) = 26.84
G298 (kcal/mol) = 96.63
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(609); HCOOH*(19), SX(288); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(440)=SX(288)+SX(609) 1.845000e+20 0.000 104.631
1820. HCOOH*(19) + SX(440) ⇔ COXX(63) + SX(435) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.0+13.4+14.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(81.5986,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 81.1 to 81.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.39
S298 (cal/mol*K) = 2.97
G298 (kcal/mol) = 18.51
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(435); HCOOH*(19), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 81.1 to 81.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(440)=COXX(63)+SX(435) 1.845000e+20 0.000 19.503
1821. HCOOH*(19) + SX(440) ⇔ CO*(14) + SX(651) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+9.4+11.7+12.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(130.51,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 127.8 to 130.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.53
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = 31.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(651); HCOOH*(19), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 127.8 to 130.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(440)=CO*(14)+SX(651) 1.845000e+20 0.000 31.193
1822. CH2O*(20) + SX(440) ⇔ HCO*(16) + SX(446) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.15
S298 (cal/mol*K) = -10.34
G298 (kcal/mol) = -8.07
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(446); CH2O*(20), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O*(20)+SX(440)=HCO*(16)+SX(446) 2.810000e+24 -0.101 22.156
1823. CH2O*(20) + SX(440) ⇔ H*(10) + SX(639) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.33
S298 (cal/mol*K) = -13.49
G298 (kcal/mol) = 7.35
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(639); CH2O*(20), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O*(20)+SX(440)=H*(10)+SX(639) 4.782614e+24 -0.188 37.177
1824. CH2O*(20) + SX(440) ⇔ X(1) + SX(618) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 15.94
S298 (cal/mol*K) = -13.47
G298 (kcal/mol) = 19.95
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(618); CH2O*(20), SX(618); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(440)=X(1)+SX(618) 3.125000e+24 -0.475 28.011
1825. CH2O*(20) + SX(440) ⇔ X(1) + SX(483) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+10.7+13.4+14.7
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(160.218,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 158.3 to 160.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.83
S298 (cal/mol*K) = -7.42
G298 (kcal/mol) = 40.04
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(483); CH2O*(20), SX(483); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 158.3 to 160.2 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(440)=X(1)+SX(483) 3.125000e+24 -0.475 38.293
1826. CH2O*(20) + SX(440) ⇔ X(1) + SX(619) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -10.19
S298 (cal/mol*K) = -16.19
G298 (kcal/mol) = -5.36
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(619); CH2O*(20), SX(619); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(440)=X(1)+SX(619) 3.125000e+24 -0.475 28.011
1827. CH2O*(20) + SX(440) ⇔ X(1) + SX(484) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.5-0.3+6.1+9.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(370.108,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 368.1 to 370.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.97
S298 (cal/mol*K) = 0.42
G298 (kcal/mol) = 87.85
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(484); CH2O*(20), SX(484); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 368.1 to 370.1 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(440)=X(1)+SX(484) 3.125000e+24 -0.475 88.458
1828. CH2O*(20) + SX(440) ⇔ O*(11) + SX(652) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+13.0+14.1+14.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(61.6733,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 12.04
S298 (cal/mol*K) = -10.08
G298 (kcal/mol) = 15.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(652); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(440)=O*(11)+SX(652) 1.845000e+20 0.000 14.740
1829. CH2O*(20) + SX(440) ⇔ SX(290) + SX(609) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+11.9+13.4+14.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(83.002,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 19.84
S298 (cal/mol*K) = 6.43
G298 (kcal/mol) = 17.92
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(609); CH2O*(20), SX(290); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(440)=SX(290)+SX(609) 1.845000e+20 0.000 19.838
1830. CH2O*(20) + SX(440) ⇔ COXX(63) + SX(436) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.3+15.8+16.0+16.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(9.00805,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -17.93
S298 (cal/mol*K) = -11.80
G298 (kcal/mol) = -14.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(436); CH2O*(20), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(440)=COXX(63)+SX(436) 1.845000e+20 0.000 2.153
1831. CH2O*(20) + SX(440) ⇔ CO*(14) + SX(653) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+14.8+15.3+15.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(28.585,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -6.79
S298 (cal/mol*K) = -15.43
G298 (kcal/mol) = -2.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(653); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(440)=CO*(14)+SX(653) 1.845000e+20 0.000 6.832
1832. CH2O*(20) + SX(440) ⇔ O*(11) + SX(654) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+9.8+11.9+13.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(124.634,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 123.5 to 124.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.52
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = 32.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(654); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 123.5 to 124.6 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(440)=O*(11)+SX(654) 1.845000e+20 0.000 29.788
1833. CH2O*(20) + SX(440) ⇔ SX(292) + SX(609) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.5-2.6+3.7+6.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(361.244,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 86.34
S298 (cal/mol*K) = 6.36
G298 (kcal/mol) = 84.44
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(609); CH2O*(20), SX(292); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(440)=SX(292)+SX(609) 1.845000e+20 0.000 86.339
1834. CH2O*(20) + SX(440) ⇔ COXX(63) + SX(437) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+15.9+16.0+16.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(7.95381,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -18.53
S298 (cal/mol*K) = -19.19
G298 (kcal/mol) = -12.82
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(437); CH2O*(20), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(440)=COXX(63)+SX(437) 1.845000e+20 0.000 1.901
1835. CH2O*(20) + SX(440) ⇔ CO*(14) + SX(655) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.4+14.8+15.3+15.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(27.5308,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -7.39
S298 (cal/mol*K) = -18.60
G298 (kcal/mol) = -1.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(655); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(440)=CO*(14)+SX(655) 1.845000e+20 0.000 6.580
1836. CH3O*(21) + SX(440) ⇔ O*(11) + SX(656) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -20.66
S298 (cal/mol*K) = 0.94
G298 (kcal/mol) = -20.94
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O*(21), O*(11); SX(440), SX(656); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH3O*(21)+SX(440)=O*(11)+SX(656) 1.390000e+21 0.101 4.541
1837. CH2O*(20) + SX(446) ⇔ CH3O*(21) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+13.7+14.6+15.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(48.2239,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 4.38
S298 (cal/mol*K) = -22.17
G298 (kcal/mol) = 10.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(446), SX(440); CH2O*(20), CH3O*(21); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(446)=CH3O*(21)+SX(440) 1.845000e+20 0.000 11.526
1838. X(1) + SX(657) ⇔ CH3O*(21) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3+5.1+9.9+12.2
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(276.558,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 66.10
S298 (cal/mol*K) = 0.27
G298 (kcal/mol) = 66.02
! Template reaction: Surface_Dissociation ! Flux pairs: SX(657), CH3O*(21); SX(657), SX(440); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(657)=CH3O*(21)+SX(440) 1.460000e+24 -0.213 66.099
1839. CH3O*(21) + SX(440) ⇔ X(1) + SX(658) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.7-3.1+3.8+7.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(393.76,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 392.0 to 393.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.70
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = 92.33
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(658); SX(440), SX(658); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 392.0 to 393.8 kJ/mol to match endothermicity of reaction. CH3O*(21)+SX(440)=X(1)+SX(658) 3.048000e+21 0.000 94.111
1840. CH3O2*(22) + SX(440) ⇔ O*(11) + SX(659) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -5.83
S298 (cal/mol*K) = -4.13
G298 (kcal/mol) = -4.60
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2*(22), O*(11); SX(440), SX(659); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH3O2*(22)+SX(440)=O*(11)+SX(659) 1.390000e+21 0.101 4.541
1841. CH2O*(20) + SX(630) ⇔ CH3O2*(22) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.4+3.0+7.4+9.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(254.788,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 60.90
S298 (cal/mol*K) = -8.96
G298 (kcal/mol) = 63.57
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(630), SX(440); CH2O*(20), CH3O2*(22); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(630)=CH3O2*(22)+SX(440) 1.845000e+20 0.000 60.896
1842. HCOOH*(19) + SX(446) ⇔ CH3O2*(22) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+11.9+13.4+14.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(82.8329,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 19.80
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = 20.23
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(446), SX(440); HCOOH*(19), CH3O2*(22); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(446)=CH3O2*(22)+SX(440) 1.845000e+20 0.000 19.798
1843. X(1) + SX(660) ⇔ CH3O2*(22) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8+5.8+10.4+12.6
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(262.197,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 62.67
S298 (cal/mol*K) = 8.61
G298 (kcal/mol) = 60.10
! Template reaction: Surface_Dissociation ! Flux pairs: SX(660), CH3O2*(22); SX(660), SX(440); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(660)=CH3O2*(22)+SX(440) 1.460000e+24 -0.213 62.667
1844. CH3O2*(22) + SX(440) ⇔ X(1) + SX(661) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.5-4.0+3.2+6.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(410.981,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 406.4 to 411.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.13
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = 98.24
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(661); SX(440), SX(661); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 406.4 to 411.0 kJ/mol to match endothermicity of reaction. CH3O2*(22)+SX(440)=X(1)+SX(661) 3.048000e+21 0.000 98.227
1845. CH3OH*(23) + SX(440) ⇔ OH*(12) + SX(656) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.46
S298 (cal/mol*K) = -5.69
G298 (kcal/mol) = -1.77
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(656); CH3OH*(23), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CH3OH*(23)+SX(440)=OH*(12)+SX(656) 4.070000e+24 -0.274 52.199
1846. CH3OH*(23) + SX(440) ⇔ CH3O*(21) + SX(446) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 8.08
S298 (cal/mol*K) = -6.45
G298 (kcal/mol) = 10.00
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(446); CH3OH*(23), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH3OH*(23)+SX(440)=CH3O*(21)+SX(446) 4.070000e+24 -0.274 52.199
1847. CH3OH*(23) + SX(440) ⇔ CH3X(35) + SX(630) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -53.64
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -51.34
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(630); CH3OH*(23), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CH3OH*(23)+SX(440)=CH3X(35)+SX(630) 1.405000e+24 -0.101 22.156
1848. CH3OH*(23) + SX(440) ⇔ CH3OX(49) + SX(446) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.60
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -3.74
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(446); CH3OH*(23), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH3OH*(23)+SX(440)=CH3OX(49)+SX(446) 4.215000e+24 -0.101 22.156
1849. CH3OH*(23) + SX(440) ⇔ H*(10) + SX(659) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.87
S298 (cal/mol*K) = -4.15
G298 (kcal/mol) = 3.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(659); CH3OH*(23), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH3OH*(23)+SX(440)=H*(10)+SX(659) 7.173922e+24 -0.188 37.177
1850. CH3OH*(23) + SX(440) ⇔ H*(10) + SX(657) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.32
S298 (cal/mol*K) = -11.32
G298 (kcal/mol) = -48.95
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(657); CH3OH*(23), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH3OH*(23)+SX(440)=H*(10)+SX(657) 2.391307e+24 -0.188 37.177
1851. H2X(53) + SX(440) ⇔ H*(10) + SX(446) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.74
S298 (cal/mol*K) = -16.73
G298 (kcal/mol) = -3.76
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(446); H2X(53), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(53)+SX(440)=H*(10)+SX(446) 4.782614e+24 -0.188 37.177
1852. O*(11) + SX(662) ⇔ COXX(63) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -119.13
S298 (cal/mol*K) = -11.86
G298 (kcal/mol) = -115.59
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(440); SX(662), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(662)=COXX(63)+SX(440) 5.296934e+21 -0.037 14.364
1853. COXX(63) + SX(440) ⇔ CO2X3(270) + SX(609) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -28.71
S298 (cal/mol*K) = 10.71
G298 (kcal/mol) = -31.90
! Template reaction: Surface_Abstraction ! Flux pairs: SX(440), SX(609); COXX(63), CO2X3(270); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction COXX(63)+SX(440)=CO2X3(270)+SX(609) 4.400000e+22 0.101 10.134
1854. CO*(14) + SX(613) ⇔ COXX(63) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.14
S298 (cal/mol*K) = -5.41
G298 (kcal/mol) = -9.53
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), SX(440); SX(613), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO*(14)+SX(613)=COXX(63)+SX(440) 2.780000e+21 0.101 4.541
1855. O*(11) + SX(663) ⇔ COXX(63) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -159.06
S298 (cal/mol*K) = -14.07
G298 (kcal/mol) = -154.87
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), COXX(63); SX(663), SX(440); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(663)=COXX(63)+SX(440) 5.296934e+21 -0.037 14.364
1856. CX(33) + SX(627) ⇔ COXX(63) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.08
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = -53.86
! Template reaction: Surface_Abstraction ! Flux pairs: CX(33), COXX(63); SX(627), SX(440); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(33)+SX(627)=COXX(63)+SX(440) 4.860000e+21 -0.312 28.418
1857. SX(298) + SX(418) ⇔ COXX(63) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+16.6+16.6+16.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -79.59
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = -77.15
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(298), SX(440); SX(418), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW SX(298)+SX(418)=COXX(63)+SX(440) 3.690000e+20 0.000 0.000
1858. SX(664) ⇔ COXX(63) + SX(440) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -25.13
S298 (cal/mol*K) = -16.45
G298 (kcal/mol) = -20.23
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(664), SX(440); SX(664), COXX(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(664)=COXX(63)+SX(440) 8.960000e+10 0.422 0.000
1859. X(1) + SX(665) ⇔ COXX(63) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -29.55
S298 (cal/mol*K) = -11.99
G298 (kcal/mol) = -25.98
! Template reaction: Surface_Dissociation ! Flux pairs: SX(665), SX(440); SX(665), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(665)=COXX(63)+SX(440) 7.359755e+22 -0.106 6.489
1860. X(1) + SX(666) ⇔ COXX(63) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -145.00
S298 (cal/mol*K) = -12.85
G298 (kcal/mol) = -141.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(666), SX(440); SX(666), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(666)=COXX(63)+SX(440) 1.460000e+24 -0.213 12.978
1861. X(1) + SX(667) ⇔ COXX(63) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -145.85
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -143.28
! Template reaction: Surface_Dissociation ! Flux pairs: SX(667), COXX(63); SX(667), SX(440); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(667)=COXX(63)+SX(440) 1.460000e+24 -0.213 12.978
1862. COXX(63) + SX(440) ⇔ X(1) + SX(668) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -114.0-48.3-26.3-15.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1258.52,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 1255.0 to 1258.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 299.96
S298 (cal/mol*K) = 23.25
G298 (kcal/mol) = 293.03
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(668); SX(440), SX(668); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 1255.0 to 1258.5 kJ/mol to match endothermicity of reaction. COXX(63)+SX(440)=X(1)+SX(668) 3.048000e+21 0.000 300.792
1863. O*(11) + SX(669) ⇔ SX(56) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -100.64
S298 (cal/mol*K) = -5.57
G298 (kcal/mol) = -98.98
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(56); SX(669), SX(440); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(669)=SX(56)+SX(440) 5.296934e+21 -0.037 14.364
1864. SX(56) + SX(440) ⇔ CHOX2(64) + SX(630) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.98
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = -1.26
! Template reaction: Surface_Abstraction ! Flux pairs: SX(56), CHOX2(64); SX(440), SX(630); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction SX(56)+SX(440)=CHOX2(64)+SX(630) 1.390000e+21 0.101 4.541
1865. CH2OX(57) + SX(627) ⇔ SX(56) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -67.65
S298 (cal/mol*K) = -6.80
G298 (kcal/mol) = -65.62
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), SX(56); SX(627), SX(440); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX(57)+SX(627)=SX(56)+SX(440) 2.780000e+21 0.101 4.541
1866. HOCOXX(65) + SX(446) ⇔ SX(56) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -50.33
S298 (cal/mol*K) = -6.34
G298 (kcal/mol) = -48.45
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOXX(65), SX(56); SX(446), SX(440); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOXX(65)+SX(446)=SX(56)+SX(440) 1.390000e+21 0.101 4.541
1867. X(1) + SX(670) ⇔ SX(56) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -106.88
S298 (cal/mol*K) = -21.84
G298 (kcal/mol) = -100.37
! Template reaction: Surface_Dissociation ! Flux pairs: SX(670), SX(56); SX(670), SX(440); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(670)=SX(56)+SX(440) 7.359755e+22 -0.106 6.489
1868. X(1) + SX(671) ⇔ SX(56) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -61.98
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = -58.42
! Template reaction: Surface_Dissociation ! Flux pairs: SX(671), SX(56); SX(671), SX(440); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(671)=SX(56)+SX(440) 1.460000e+24 -0.213 12.978
1869. SX(56) + SX(440) ⇔ X(1) + SX(672) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -64.3-23.4-9.8-3.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(782.614,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 779.1 to 782.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 186.21
S298 (cal/mol*K) = 20.55
G298 (kcal/mol) = 180.09
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(672); SX(440), SX(672); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 779.1 to 782.6 kJ/mol to match endothermicity of reaction. SX(56)+SX(440)=X(1)+SX(672) 3.048000e+21 0.000 187.049
1870. SX(56) + SX(440) ⇔ X(1) + SX(673) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -92.6-37.5-19.2-10.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1053.5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 1052.0 to 1053.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 251.43
S298 (cal/mol*K) = 16.83
G298 (kcal/mol) = 246.41
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(673); SX(440), SX(673); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 1052.0 to 1053.5 kJ/mol to match endothermicity of reaction. SX(56)+SX(440)=X(1)+SX(673) 3.048000e+21 0.000 251.792
1871. O*(11) + SX(674) ⇔ CHOX2(64) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -108.19
S298 (cal/mol*K) = -7.13
G298 (kcal/mol) = -106.07
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(440); SX(674), CHOX2(64); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(674)=CHOX2(64)+SX(440) 5.296934e+21 -0.037 14.364
1872. SX(336) + SX(609) ⇔ CHOX2(64) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -10.07
S298 (cal/mol*K) = -16.83
G298 (kcal/mol) = -5.06
! Template reaction: Surface_Abstraction ! Flux pairs: SX(609), SX(440); SX(336), CHOX2(64); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(336)+SX(609)=CHOX2(64)+SX(440) 8.800000e+22 0.101 10.134
1873. CHOX2(64) + SX(440) ⇔ COXX(63) + SX(446) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -21.10
S298 (cal/mol*K) = 1.66
G298 (kcal/mol) = -21.59
! Template reaction: Surface_Abstraction ! Flux pairs: SX(440), COXX(63); CHOX2(64), SX(446); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(440)=COXX(63)+SX(446) 1.390000e+21 0.101 4.541 DUPLICATE
1874. CHOX2(64) + SX(440) ⇔ CO*(14) + SX(675) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -9.96
S298 (cal/mol*K) = 7.07
G298 (kcal/mol) = -12.06
! Template reaction: Surface_Abstraction ! Flux pairs: SX(440), CO*(14); CHOX2(64), SX(675); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(440)=CO*(14)+SX(675) 1.390000e+21 0.101 4.541
1875. O*(11) + SX(676) ⇔ CHOX2(64) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -108.27
S298 (cal/mol*K) = -8.81
G298 (kcal/mol) = -105.65
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CHOX2(64); SX(676), SX(440); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(676)=CHOX2(64)+SX(440) 5.296934e+21 -0.037 14.364
1876. CHX(34) + SX(627) ⇔ CHOX2(64) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.40
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = -11.13
! Template reaction: Surface_Abstraction ! Flux pairs: CHX(34), CHOX2(64); SX(627), SX(440); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(34)+SX(627)=CHOX2(64)+SX(440) 8.800000e+22 0.101 10.134
1877. CHOX2(64) + SX(440) ⇔ COXX(63) + SX(446) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -21.10
S298 (cal/mol*K) = 1.66
G298 (kcal/mol) = -21.59
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), COXX(63); SX(440), SX(446); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(440)=COXX(63)+SX(446) 1.390000e+21 0.101 4.541 DUPLICATE
1878. SX(356) + SX(418) ⇔ CHOX2(64) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -34.31
S298 (cal/mol*K) = -10.25
G298 (kcal/mol) = -31.26
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(356), SX(440); SX(418), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(356)+SX(418)=CHOX2(64)+SX(440) 1.845000e+20 0.000 0.000
1879. SX(677) ⇔ CHOX2(64) + SX(440) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+11.5+11.8+12.0
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(12.9764,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 13.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.10
S298 (cal/mol*K) = -8.87
G298 (kcal/mol) = 6.75
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(677), SX(440); SX(677), CHOX2(64); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 13.0 kJ/mol to match endothermicity of reaction. SX(677)=CHOX2(64)+SX(440) 8.960000e+10 0.422 3.101
1880. X(1) + SX(678) ⇔ CHOX2(64) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -8.79
S298 (cal/mol*K) = -10.48
G298 (kcal/mol) = -5.67
! Template reaction: Surface_Dissociation ! Flux pairs: SX(678), SX(440); SX(678), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(678)=CHOX2(64)+SX(440) 7.359755e+22 -0.106 6.489
1881. X(1) + SX(679) ⇔ CHOX2(64) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -72.84
S298 (cal/mol*K) = -8.33
G298 (kcal/mol) = -70.35
! Template reaction: Surface_Dissociation ! Flux pairs: SX(679), SX(440); SX(679), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(679)=CHOX2(64)+SX(440) 1.460000e+24 -0.213 12.978
1882. X(1) + SX(680) ⇔ CHOX2(64) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -71.43
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -68.86
! Template reaction: Surface_Dissociation ! Flux pairs: SX(680), CHOX2(64); SX(680), SX(440); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(680)=CHOX2(64)+SX(440) 1.460000e+24 -0.213 12.978
1883. CHOX2(64) + SX(440) ⇔ X(1) + SX(681) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -96.5-39.5-20.5-11.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1091.49,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 260.87
S298 (cal/mol*K) = 13.49
G298 (kcal/mol) = 256.85
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(681); SX(440), SX(681); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CHOX2(64)+SX(440)=X(1)+SX(681) 3.048000e+21 0.000 260.872
1884. CH3OX(49) + SX(440) ⇔ CH2X(36) + SX(630) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.26
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = -31.79
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(49), CH2X(36); SX(440), SX(630); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CH3OX(49)+SX(440)=CH2X(36)+SX(630) 1.390000e+21 0.101 4.541
1885. CH2OX(57) + SX(446) ⇔ CH3OX(49) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -21.42
S298 (cal/mol*K) = -3.30
G298 (kcal/mol) = -20.44
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), CH3OX(49); SX(446), SX(440); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(57)+SX(446)=CH3OX(49)+SX(440) 1.390000e+21 0.101 4.541
1886. CH2O*(20) + SX(446) ⇔ CH3OX(49) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.7+15.0+15.4+15.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(24.1808,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -9.30
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -2.76
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(446), SX(440); CH2O*(20), CH3OX(49); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(446)=CH3OX(49)+SX(440) 1.845000e+20 0.000 5.779
1887. X(1) + SX(659) ⇔ CH3OX(49) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = -6.68
G298 (kcal/mol) = 0.22
! Template reaction: Surface_Dissociation ! Flux pairs: SX(659), CH3OX(49); SX(659), SX(440); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(659)=CH3OX(49)+SX(440) 7.359755e+22 -0.106 6.489
1888. CH3OX(49) + SX(440) ⇔ X(1) + SX(682) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6+2.9+7.8+10.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(278.491,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 276.5 to 278.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.08
S298 (cal/mol*K) = 2.55
G298 (kcal/mol) = 65.32
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(49), SX(682); SX(440), SX(682); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 276.5 to 278.5 kJ/mol to match endothermicity of reaction. CH3OX(49)+SX(440)=X(1)+SX(682) 3.048000e+21 0.000 66.561
1889. O*(11) + SX(683) ⇔ CH2OX2(55) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -43.00
S298 (cal/mol*K) = -3.00
G298 (kcal/mol) = -42.11
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CH2OX2(55); SX(683), SX(440); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(683)=CH2OX2(55)+SX(440) 5.296934e+21 -0.037 14.364
1890. CH2X(36) + SX(627) ⇔ CH2OX2(55) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.46
S298 (cal/mol*K) = 1.15
G298 (kcal/mol) = -11.80
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH2OX2(55); SX(627), SX(440); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(36)+SX(627)=CH2OX2(55)+SX(440) 2.780000e+21 0.101 4.541
1891. CH2OX2(55) + SX(440) ⇔ CHOX2(64) + SX(446) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -2.49
S298 (cal/mol*K) = 1.21
G298 (kcal/mol) = -2.85
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(55), CHOX2(64); SX(440), SX(446); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX2(55)+SX(440)=CHOX2(64)+SX(446) 2.780000e+21 0.101 4.541
1892. X(1) + SX(684) ⇔ CH2OX2(55) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -50.81
S298 (cal/mol*K) = -11.55
G298 (kcal/mol) = -47.37
! Template reaction: Surface_Dissociation ! Flux pairs: SX(684), CH2OX2(55); SX(684), SX(440); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(684)=CH2OX2(55)+SX(440) 7.359755e+22 -0.106 6.489
1893. X(1) + SX(685) ⇔ CH2OX2(55) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -3.39
S298 (cal/mol*K) = -4.39
G298 (kcal/mol) = -2.08
! Template reaction: Surface_Dissociation ! Flux pairs: SX(685), CH2OX2(55); SX(685), SX(440); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(685)=CH2OX2(55)+SX(440) 1.460000e+24 -0.213 12.978
1894. CH2OX2(55) + SX(440) ⇔ X(1) + SX(686) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.9-9.7-0.6+3.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(520.722,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 518.7 to 520.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 123.97
S298 (cal/mol*K) = 6.99
G298 (kcal/mol) = 121.89
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(686); SX(440), SX(686); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 518.7 to 520.7 kJ/mol to match endothermicity of reaction. CH2OX2(55)+SX(440)=X(1)+SX(686) 3.048000e+21 0.000 124.456
1895. CH2OX2(55) + SX(440) ⇔ X(1) + SX(687) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -65.9-24.2-10.3-3.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(798.477,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 797.9 to 798.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 190.70
S298 (cal/mol*K) = 7.81
G298 (kcal/mol) = 188.37
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(687); SX(440), SX(687); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 797.9 to 798.5 kJ/mol to match endothermicity of reaction. CH2OX2(55)+SX(440)=X(1)+SX(687) 3.048000e+21 0.000 190.841
1896. O*(11) + SX(688) ⇔ SX(387) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+14.8+15.8+16.3
SurfaceArrhenius(A=(1.05939e+18,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -64.85
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -65.29
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(387); SX(688), SX(440); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O*(11)+SX(688)=SX(387)+SX(440) 1.059387e+22 -0.037 14.364
1897. CO*(14) + SX(684) ⇔ SX(387) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -54.81
S298 (cal/mol*K) = 0.64
G298 (kcal/mol) = -55.00
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), SX(387); SX(684), SX(440); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(684)=SX(387)+SX(440) 1.390000e+21 0.101 4.541
1898. CH2O*(20) + SX(633) ⇔ SX(387) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -83.13
S298 (cal/mol*K) = -19.43
G298 (kcal/mol) = -77.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(633), SX(440); CH2O*(20), SX(387); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(633)=SX(387)+SX(440) 1.845000e+20 0.000 0.000
1899. SX(418) + SX(627) ⇔ SX(387) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.3+15.4+15.8+16.0
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(21.6867,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -10.72
S298 (cal/mol*K) = 2.80
G298 (kcal/mol) = -11.55
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(627), SX(440); SX(418), SX(387); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW SX(418)+SX(627)=SX(387)+SX(440) 3.690000e+20 0.000 5.183
1900. X(1) + SX(689) ⇔ SX(387) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -71.54
S298 (cal/mol*K) = -3.00
G298 (kcal/mol) = -70.65
! Template reaction: Surface_Dissociation ! Flux pairs: SX(689), SX(387); SX(689), SX(440); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(689)=SX(387)+SX(440) 7.359755e+22 -0.106 6.489
1901. X(1) + SX(690) ⇔ SX(387) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -15.40
S298 (cal/mol*K) = 2.43
G298 (kcal/mol) = -16.12
! Template reaction: Surface_Dissociation ! Flux pairs: SX(690), SX(387); SX(690), SX(440); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(690)=SX(387)+SX(440) 1.460000e+24 -0.213 12.978
1902. SX(387) + SX(440) ⇔ X(1) + SX(691) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.1-10.8-1.4+3.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(541.283,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 536.3 to 541.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 128.17
S298 (cal/mol*K) = 1.28
G298 (kcal/mol) = 127.79
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(691); SX(387), SX(691); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 536.3 to 541.3 kJ/mol to match endothermicity of reaction. SX(387)+SX(440)=X(1)+SX(691) 3.048000e+21 0.000 129.370
1903. SX(387) + SX(440) ⇔ X(1) + SX(692) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.8-8.7+0.0+4.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(500.807,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 496.9 to 500.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 118.77
S298 (cal/mol*K) = 9.37
G298 (kcal/mol) = 115.98
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(692); SX(387), SX(692); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 496.9 to 500.8 kJ/mol to match endothermicity of reaction. SX(387)+SX(440)=X(1)+SX(692) 3.048000e+21 0.000 119.696
1904. SX(387) + SX(440) ⇔ X(1) + SX(693) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -41.2-11.9-2.1+2.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(562.187,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 556.0 to 562.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 132.88
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = 132.47
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(693); SX(440), SX(693); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 556.0 to 562.2 kJ/mol to match endothermicity of reaction. SX(387)+SX(440)=X(1)+SX(693) 3.048000e+21 0.000 134.366
1905. SX(387) + SX(440) ⇔ X(1) + SX(694) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -72.5-27.5-12.5-5.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(861.503,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 857.1 to 861.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 204.84
S298 (cal/mol*K) = 2.44
G298 (kcal/mol) = 204.11
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(694); SX(440), SX(694); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 857.1 to 861.5 kJ/mol to match endothermicity of reaction. SX(387)+SX(440)=X(1)+SX(694) 3.048000e+21 0.000 205.904
1906. CO*(14) + SX(688) ⇔ SX(421) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -71.24
S298 (cal/mol*K) = 3.22
G298 (kcal/mol) = -72.20
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), SX(421); SX(688), SX(440); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO*(14)+SX(688)=SX(421)+SX(440) 2.780000e+21 0.101 4.541
1907. SX(418) + SX(633) ⇔ SX(421) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -104.82
S298 (cal/mol*K) = -3.52
G298 (kcal/mol) = -103.77
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(633), SX(440); SX(418), SX(421); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(418)+SX(633)=SX(421)+SX(440) 1.845000e+20 0.000 0.000
1908. X(1) + SX(695) ⇔ SX(421) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -87.97
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = -87.85
! Template reaction: Surface_Dissociation ! Flux pairs: SX(695), SX(421); SX(695), SX(440); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(695)=SX(421)+SX(440) 7.359755e+22 -0.106 6.489
1909. SX(421) + SX(440) ⇔ X(1) + SX(696) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.3-15.3-4.3+1.3
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(633.002,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 624.7 to 633.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 149.31
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = 149.26
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(696); SX(421), SX(696); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 624.7 to 633.0 kJ/mol to match endothermicity of reaction. SX(421)+SX(440)=X(1)+SX(696) 6.096000e+21 0.000 151.291
1910. SX(421) + SX(440) ⇔ X(1) + SX(697) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.2-8.7+0.1+4.5
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(507.005,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 499.9 to 507.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 119.47
S298 (cal/mol*K) = 8.26
G298 (kcal/mol) = 117.01
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(697); SX(421), SX(697); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 499.9 to 507.0 kJ/mol to match endothermicity of reaction. SX(421)+SX(440)=X(1)+SX(697) 6.096000e+21 0.000 121.177
1911. SX(421) + SX(440) ⇔ X(1) + SX(698) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.3-15.3-4.3+1.3
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(633.002,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 624.7 to 633.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 149.31
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = 149.26
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(421), SX(698); SX(440), SX(698); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 624.7 to 633.0 kJ/mol to match endothermicity of reaction. SX(421)+SX(440)=X(1)+SX(698) 6.096000e+21 0.000 151.291
1912. SX(213) + SX(440) ⇔ CO*(14) + SX(659) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.94
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -6.75
! Template reaction: Surface_Abstraction ! Flux pairs: SX(213), CO*(14); SX(440), SX(659); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(213)+SX(440)=CO*(14)+SX(659) 1.390000e+21 0.101 4.541
1913. SX(418) + SX(630) ⇔ SX(213) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+6.1+9.5+11.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(195.391,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 46.70
S298 (cal/mol*K) = 1.71
G298 (kcal/mol) = 46.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(630), SX(440); SX(418), SX(213); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(418)+SX(630)=SX(213)+SX(440) 1.845000e+20 0.000 46.699
1914. SX(494) + SX(446) ⇔ SX(213) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -34.14
S298 (cal/mol*K) = -6.09
G298 (kcal/mol) = -32.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(446), SX(440); SX(494), SX(213); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW SX(494)+SX(446)=SX(213)+SX(440) 1.845000e+20 0.000 0.000
1915. X(1) + SX(699) ⇔ SX(213) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -9.80
S298 (cal/mol*K) = -3.00
G298 (kcal/mol) = -8.90
! Template reaction: Surface_Dissociation ! Flux pairs: SX(699), SX(213); SX(699), SX(440); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(699)=SX(213)+SX(440) 7.359755e+22 -0.106 6.489
1916. SX(213) + SX(440) ⇔ X(1) + SX(700) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.4+4.6+8.9+11.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(247.328,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 242.4 to 247.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.93
S298 (cal/mol*K) = 0.99
G298 (kcal/mol) = 57.63
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(700); SX(213), SX(700); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 242.4 to 247.3 kJ/mol to match endothermicity of reaction. SX(213)+SX(440)=X(1)+SX(700) 3.048000e+21 0.000 59.113
1917. SX(213) + SX(440) ⇔ X(1) + SX(701) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.7-9.6-0.6+3.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(518.832,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 515.0 to 518.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 123.10
S298 (cal/mol*K) = 9.08
G298 (kcal/mol) = 120.39
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(701); SX(213), SX(701); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 515.0 to 518.8 kJ/mol to match endothermicity of reaction. SX(213)+SX(440)=X(1)+SX(701) 3.048000e+21 0.000 124.004
1918. SX(213) + SX(440) ⇔ X(1) + SX(702) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+4.4+8.8+10.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(250.204,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 244.0 to 250.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.31
S298 (cal/mol*K) = 1.38
G298 (kcal/mol) = 57.90
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(213), SX(702); SX(440), SX(702); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 244.0 to 250.2 kJ/mol to match endothermicity of reaction. SX(213)+SX(440)=X(1)+SX(702) 3.048000e+21 0.000 59.800
1919. SX(206) + SX(440) ⇔ CO*(14) + SX(639) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -9.57
S298 (cal/mol*K) = -2.83
G298 (kcal/mol) = -8.73
! Template reaction: Surface_Abstraction ! Flux pairs: SX(206), CO*(14); SX(440), SX(639); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(206)+SX(440)=CO*(14)+SX(639) 1.390000e+21 0.101 4.541
1920. C2O2X(205) + SX(446) ⇔ SX(206) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+16.6+16.6+16.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -68.97
S298 (cal/mol*K) = -45.48
G298 (kcal/mol) = -55.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(446), SX(440); C2O2X(205), SX(206); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW C2O2X(205)+SX(446)=SX(206)+SX(440) 3.690000e+20 0.000 0.000
1921. X(1) + SX(703) ⇔ SX(206) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -12.54
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = -11.53
! Template reaction: Surface_Dissociation ! Flux pairs: SX(703), SX(206); SX(703), SX(440); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(703)=SX(206)+SX(440) 7.359755e+22 -0.106 6.489
1922. SX(206) + SX(440) ⇔ X(1) + SX(704) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+9.4+12.1+13.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(154.497,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 29.52
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = 29.32
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(704); SX(206), SX(704); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(206)+SX(440)=X(1)+SX(704) 3.048000e+21 0.000 36.926
1923. SX(206) + SX(440) ⇔ X(1) + SX(705) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.5-5.0+2.5+6.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(430.712,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 424.0 to 430.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 101.35
S298 (cal/mol*K) = 12.09
G298 (kcal/mol) = 97.74
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(705); SX(206), SX(705); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 424.0 to 430.7 kJ/mol to match endothermicity of reaction. SX(206)+SX(440)=X(1)+SX(705) 3.048000e+21 0.000 102.943
1924. SX(206) + SX(440) ⇔ X(1) + SX(706) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2+4.2+8.6+10.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(254.952,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 248.5 to 255.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.40
S298 (cal/mol*K) = -0.85
G298 (kcal/mol) = 59.66
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(206), SX(706); SX(440), SX(706); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 248.5 to 255.0 kJ/mol to match endothermicity of reaction. SX(206)+SX(440)=X(1)+SX(706) 3.048000e+21 0.000 60.935
1925. CH4X(66) + SX(440) ⇔ CH3X(35) + SX(446) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+15.6+17.2+18.0
SurfaceArrhenius(A=(5.62e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.86
S298 (cal/mol*K) = -18.13
G298 (kcal/mol) = 18.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(446); CH4X(66), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH4X(66)+SX(440)=CH3X(35)+SX(446) 5.620000e+24 -0.101 22.156
1926. CH4X(66) + SX(440) ⇔ H*(10) + SX(656) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+12.3+15.0+16.3
SurfaceArrhenius(A=(9.56523e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.97
S298 (cal/mol*K) = -22.71
G298 (kcal/mol) = 3.79
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(656); CH4X(66), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH4X(66)+SX(440)=H*(10)+SX(656) 9.565229e+24 -0.188 37.177
1927. CH2X(36) + SX(446) ⇔ CH3X(35) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -14.79
S298 (cal/mol*K) = 3.43
G298 (kcal/mol) = -15.81
! Template reaction: Surface_Abstraction ! Flux pairs: CH2X(36), CH3X(35); SX(446), SX(440); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(36)+SX(446)=CH3X(35)+SX(440) 1.390000e+21 0.101 4.541
1928. X(1) + SX(656) ⇔ CH3X(35) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+13.8+15.4+16.2
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(90.0942,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 21.53
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = 21.54
! Template reaction: Surface_Dissociation ! Flux pairs: SX(656), CH3X(35); SX(656), SX(440); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(656)=CH3X(35)+SX(440) 7.359755e+22 -0.106 21.533
1929. CH3X(35) + SX(440) ⇔ X(1) + SX(707) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.4+5.5+9.5+11.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(228.931,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 226.7 to 228.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.18
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = 54.43
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(35), SX(707); SX(440), SX(707); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 226.7 to 228.9 kJ/mol to match endothermicity of reaction. CH3X(35)+SX(440)=X(1)+SX(707) 3.048000e+21 0.000 54.716
1930. O*(11) + SX(708) ⇔ SX(440) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -107.77
S298 (cal/mol*K) = -8.22
G298 (kcal/mol) = -105.32
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(440); SX(708), SX(440); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(708)=SX(440)+SX(440) 5.296934e+21 -0.037 14.364
1931. SX(609) + SX(627) ⇔ SX(440) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -21.12
S298 (cal/mol*K) = -15.68
G298 (kcal/mol) = -16.45
! Template reaction: Surface_Abstraction ! Flux pairs: SX(609), SX(440); SX(627), SX(440); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(609)+SX(627)=SX(440)+SX(440) 8.800000e+22 0.101 10.134
1932. COXX(63) + SX(688) ⇔ SX(440) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -60.10
S298 (cal/mol*K) = -0.40
G298 (kcal/mol) = -59.98
! Template reaction: Surface_Abstraction ! Flux pairs: COXX(63), SX(440); SX(688), SX(440); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction COXX(63)+SX(688)=SX(440)+SX(440) 8.800000e+22 0.101 10.134
1933. SX(440) + SX(440) ⇔ CO*(14) + SX(709) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -10.95
S298 (cal/mol*K) = 5.81
G298 (kcal/mol) = -12.68
! Template reaction: Surface_Abstraction ! Flux pairs: SX(440), CO*(14); SX(440), SX(709); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(440)+SX(440)=CO*(14)+SX(709) 1.390000e+21 0.101 4.541
1934. SX(418) + SX(664) ⇔ SX(440) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -34.36
S298 (cal/mol*K) = -12.55
G298 (kcal/mol) = -30.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(664), SX(440); SX(418), SX(440); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(418)+SX(664)=SX(440)+SX(440) 1.845000e+20 0.000 0.000
1935. SX(710) ⇔ SX(440) + SX(440) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -77.66
S298 (cal/mol*K) = -8.59
G298 (kcal/mol) = -75.10
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(710), SX(440); SX(710), SX(440); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(710)=SX(440)+SX(440) 8.960000e+10 0.422 0.000
1936. X(1) + SX(711) ⇔ SX(440) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.79
S298 (cal/mol*K) = -9.45
G298 (kcal/mol) = -2.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(711), SX(440); SX(711), SX(440); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(711)=SX(440)+SX(440) 7.359755e+22 -0.106 6.489
1937. X(1) + SX(712) ⇔ SX(440) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -58.69
S298 (cal/mol*K) = -9.20
G298 (kcal/mol) = -55.95
! Template reaction: Surface_Dissociation ! Flux pairs: SX(712), SX(440); SX(712), SX(440); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(712)=SX(440)+SX(440) 1.460000e+24 -0.213 12.978
1938. SX(440) + SX(440) ⇔ X(1) + SX(713) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.1+5.2+9.3+11.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(235.007,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 227.2 to 235.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.30
S298 (cal/mol*K) = 9.20
G298 (kcal/mol) = 51.56
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(713); SX(440), SX(713); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 227.2 to 235.0 kJ/mol to match endothermicity of reaction. SX(440)+SX(440)=X(1)+SX(713) 3.048000e+21 0.000 56.168
1939. SX(440) + SX(440) ⇔ X(1) + SX(714) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -84.1-33.3-16.4-7.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(972.653,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 967.8 to 972.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 231.31
S298 (cal/mol*K) = 14.07
G298 (kcal/mol) = 227.11
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(714); SX(440), SX(714); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 967.8 to 972.7 kJ/mol to match endothermicity of reaction. SX(440)+SX(440)=X(1)+SX(714) 3.048000e+21 0.000 232.470
1940. X(1) + SX(62) ⇔ O*(11) + C2H4OX(61) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.1-1.6+3.3+5.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(278.812,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;VacantSite] for rate rule [OC;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_Double_vdW Ea raised from 124.2 to 278.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.46
S298 (cal/mol*K) = -10.91
G298 (kcal/mol) = 70.71
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(62), O*(11); SX(62), C2H4OX(61); ! Estimated using template [AdsorbateVdW;VacantSite] for rate rule [OC;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Double_vdW ! Ea raised from 124.2 to 278.8 kJ/mol to match endothermicity of reaction. X(1)+SX(62)=O*(11)+C2H4OX(61) 1.000000e+17 0.000 66.638
1942. X(1) + SX(62) ⇔ H*(10) + SX(59) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+14.4+15.4+15.9
SurfaceArrhenius(A=(1.155e+21,'cm^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 4.46
S298 (cal/mol*K) = -10.13
G298 (kcal/mol) = 7.47
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(62), SX(59); SX(62), H*(10); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dissociation_vdW X(1)+SX(62)=H*(10)+SX(59) 1.155000e+21 0.087 13.337
1943. X(1) + SX(62) ⇔ H*(10) + SX(60) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+11.9+13.6+14.4
SurfaceArrhenius(A=(3.85e+20,'cm^2/(mol*s)'), n=0.087, Ea=(93.9028,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW Ea raised from 93.7 to 93.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.40
S298 (cal/mol*K) = -1.37
G298 (kcal/mol) = 22.81
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(62), SX(60); SX(62), H*(10); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW ! Ea raised from 93.7 to 93.9 kJ/mol to match endothermicity of reaction. X(1)+SX(62)=H*(10)+SX(60) 3.850000e+20 0.087 22.443
1945. H2X(53) + SX(59) ⇔ H*(10) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -15.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.50
S298 (cal/mol*K) = -11.21
G298 (kcal/mol) = -4.16
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(59), SX(62); H2X(53), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -15.7 to 0.0 kJ/mol. H2X(53)+SX(59)=H*(10)+SX(62) 2.000000e+17 0.000 0.000
1946. H2X(53) + SX(60) ⇔ H*(10) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -53.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -25.45
S298 (cal/mol*K) = -19.96
G298 (kcal/mol) = -19.50
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(60), SX(62); H2X(53), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -53.2 to 0.0 kJ/mol. H2X(53)+SX(60)=H*(10)+SX(62) 2.000000e+17 0.000 0.000
1947. H*(10) + SX(62) ⇔ X(1) + SX(136) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;H*] for rate rule [O=C;H*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 13.18
S298 (cal/mol*K) = -0.93
G298 (kcal/mol) = 13.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: H*(10), SX(136); SX(62), SX(136); ! Estimated using template [AdsorbateVdW;H*] for rate rule [O=C;H*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW H*(10)+SX(62)=X(1)+SX(136) 3.125000e+24 -0.475 28.011
1948. H*(10) + SX(62) ⇔ X(1) + SX(169) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C=O;H*] for rate rule [2R-C=O;H*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 21.25
S298 (cal/mol*K) = -0.33
G298 (kcal/mol) = 21.35
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: H*(10), SX(169); SX(62), SX(169); ! Estimated using template [C=O;H*] for rate rule [2R-C=O;H*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW H*(10)+SX(62)=X(1)+SX(169) 3.125000e+24 -0.475 28.011
1951. O*(11) + SX(62) ⇔ CHO3X(188) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0+2.9+8.5+11.3
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(324.49,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-O;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 77.55
S298 (cal/mol*K) = 0.14
G298 (kcal/mol) = 77.51
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), CHO3X(188); O*(11), CH3X(35); ! Estimated using template [C-R;*=O] for rate rule [C-O;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(62)=CHO3X(188)+CH3X(35) 1.405000e+24 -0.101 77.555
1952. O*(11) + SX(62) ⇔ OH*(12) + SX(59) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 7.88
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = 9.58
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(59); O*(11), OH*(12); ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+SX(62)=OH*(12)+SX(59) 4.215000e+24 -0.101 22.156
1953. O*(11) + SX(62) ⇔ HCO*(16) + SX(189) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.8+6.0+10.6+12.9
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(265.223,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-O;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 63.39
S298 (cal/mol*K) = 1.43
G298 (kcal/mol) = 62.96
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(189); O*(11), HCO*(16); ! Estimated using template [C-R;*=O] for rate rule [C-O;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(62)=HCO*(16)+SX(189) 1.405000e+24 -0.101 63.390
1954. O*(11) + SX(62) ⇔ OH*(12) + SX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+14.2+16.1+17.0
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(108.03,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 25.82
S298 (cal/mol*K) = 3.04
G298 (kcal/mol) = 24.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(60); O*(11), OH*(12); ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(62)=OH*(12)+SX(60) 1.405000e+24 -0.101 25.820
1955. O*(11) + SX(62) ⇔ H*(10) + SX(132) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.45
S298 (cal/mol*K) = -1.38
G298 (kcal/mol) = 9.86
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(132); O*(11), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+SX(62)=H*(10)+SX(132) 7.173922e+24 -0.188 37.177
1956. O*(11) + SX(62) ⇔ H*(10) + SX(112) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.64
S298 (cal/mol*K) = -1.82
G298 (kcal/mol) = 3.18
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(112); O*(11), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(62)=H*(10)+SX(112) 2.391307e+24 -0.188 37.177
1957. SX(195) + CH3X(35) ⇔ OH*(12) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -121.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -57.84
S298 (cal/mol*K) = 1.04
G298 (kcal/mol) = -58.15
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(195), SX(62); CH3X(35), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -121.0 to 0.0 kJ/mol. SX(195)+CH3X(35)=OH*(12)+SX(62) 1.000000e+17 0.000 0.000
1958. OH*(12) + SX(62) ⇔ H2O*(13) + SX(59) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -29.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.17
S298 (cal/mol*K) = 2.68
G298 (kcal/mol) = -14.97
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(59); OH*(12), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -29.6 to 0.0 kJ/mol. OH*(12)+SX(62)=H2O*(13)+SX(59) 3.000000e+17 0.000 0.000
1959. HCO*(16) + SX(200) ⇔ OH*(12) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -133.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -63.69
S298 (cal/mol*K) = -23.91
G298 (kcal/mol) = -56.57
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(200), SX(62); HCO*(16), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -133.2 to 0.0 kJ/mol. HCO*(16)+SX(200)=OH*(12)+SX(62) 1.000000e+17 0.000 0.000
1960. H2O*(13) + SX(60) ⇔ OH*(12) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H2O;*C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -7.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -3.77
S298 (cal/mol*K) = -11.43
G298 (kcal/mol) = -0.37
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(60), SX(62); H2O*(13), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [H2O;*C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -7.9 to 0.0 kJ/mol. H2O*(13)+SX(60)=OH*(12)+SX(62) 2.000000e+17 0.000 0.000
1961. OH*(12) + SX(62) ⇔ H*(10) + SX(229) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+12.7+13.0+13.1
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(13.9459,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from 6.1 to 13.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.91
S298 (cal/mol*K) = 19.96
G298 (kcal/mol) = -3.03
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(229); OH*(12), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 6.1 to 13.9 kJ/mol to match endothermicity of reaction. OH*(12)+SX(62)=H*(10)+SX(229) 3.000000e+17 0.000 3.333
1962. OH*(12) + SX(62) ⇔ H*(10) + SX(241) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -34.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.53
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -15.86
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(241); OH*(12), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -34.6 to 0.0 kJ/mol. OH*(12)+SX(62)=H*(10)+SX(241) 1.000000e+17 0.000 0.000
1963. OH*(12) + SX(62) ⇔ X(1) + SX(161) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;HO*] Euclidian distance = 2.8284271247461903 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.73
S298 (cal/mol*K) = 3.99
G298 (kcal/mol) = 6.54
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(161); SX(62), SX(161); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;HO*] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Addition_Single_vdW OH*(12)+SX(62)=X(1)+SX(161) 3.125000e+24 -0.475 28.011
1964. OH*(12) + SX(62) ⇔ X(1) + SX(170) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.0+2.0+7.6+10.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(327.449,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 327.2 to 327.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.21
S298 (cal/mol*K) = 0.00
G298 (kcal/mol) = 78.21
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(170); SX(62), SX(170); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 327.2 to 327.4 kJ/mol to match endothermicity of reaction. OH*(12)+SX(62)=X(1)+SX(170) 3.125000e+24 -0.475 78.262
1965. OH*(12) + SX(62) ⇔ O*(11) + SX(136) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+13.3+14.3+14.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(57.6817,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 9.76
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = 11.36
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(136); OH*(12), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+SX(62)=O*(11)+SX(136) 1.845000e+20 0.000 13.786
1966. OH*(12) + SX(62) ⇔ O*(11) + SX(169) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+12.4+13.7+14.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(74.9117,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 74.6 to 74.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.84
S298 (cal/mol*K) = -4.74
G298 (kcal/mol) = 19.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(169); OH*(12), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 74.6 to 74.9 kJ/mol to match endothermicity of reaction. OH*(12)+SX(62)=O*(11)+SX(169) 1.845000e+20 0.000 17.904
1967. H2O*(13) + SX(62) ⇔ OH*(12) + SX(136) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+6.4+8.7+9.8
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(132.869,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 132.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.81
S298 (cal/mol*K) = -13.74
G298 (kcal/mol) = 35.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(136); H2O*(13), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 132.9 kJ/mol to match endothermicity of reaction. H2O*(13)+SX(62)=OH*(12)+SX(136) 2.000000e+17 0.000 31.756
1968. H2O*(13) + SX(62) ⇔ OH*(12) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+4.7+7.5+9.0
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(165.349,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 165.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.88
S298 (cal/mol*K) = -13.13
G298 (kcal/mol) = 43.80
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(169); H2O*(13), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 165.3 kJ/mol to match endothermicity of reaction. H2O*(13)+SX(62)=OH*(12)+SX(169) 2.000000e+17 0.000 39.519
1969. H2O*(13) + SX(62) ⇔ H*(10) + SX(161) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+7.5+9.5+10.4
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(110.58,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 110.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.36
S298 (cal/mol*K) = -8.81
G298 (kcal/mol) = 28.98
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(161); H2O*(13), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 110.6 kJ/mol to match endothermicity of reaction. H2O*(13)+SX(62)=H*(10)+SX(161) 2.000000e+17 0.000 26.429
1970. H2O*(13) + SX(62) ⇔ H*(10) + SX(170) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.0-7.8-0.8+2.7
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(404.625,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 404.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.84
S298 (cal/mol*K) = -12.80
G298 (kcal/mol) = 100.65
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(170); H2O*(13), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 404.6 kJ/mol to match endothermicity of reaction. H2O*(13)+SX(62)=H*(10)+SX(170) 2.000000e+17 0.000 96.708
1971. CO*(14) + SX(62) ⇔ HCOO*(17) + SX(211) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.10
S298 (cal/mol*K) = -8.19
G298 (kcal/mol) = -5.66
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(211); CO*(14), HCOO*(17); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+SX(62)=HCOO*(17)+SX(211) 4.070000e+24 -0.274 52.199
1972. CO*(14) + SX(62) ⇔ CH3X(35) + SX(107) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.6+10.7+13.7+15.2
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(174.984,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW Ea raised from 174.7 to 175.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.75
S298 (cal/mol*K) = 9.26
G298 (kcal/mol) = 38.99
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(107); CO*(14), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW ! Ea raised from 174.7 to 175.0 kJ/mol to match endothermicity of reaction. CO*(14)+SX(62)=CH3X(35)+SX(107) 1.405000e+24 -0.101 41.822
1973. CO*(14) + SX(62) ⇔ HCO*(16) + SX(59) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 8.72
S298 (cal/mol*K) = -3.57
G298 (kcal/mol) = 9.78
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(59); CO*(14), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(62)=HCO*(16)+SX(59) 4.215000e+24 -0.101 22.156
1974. CO*(14) + SX(62) ⇔ HCO*(16) + SX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+14.0+15.9+16.9
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(112.693,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW Ea raised from 111.5 to 112.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.66
S298 (cal/mol*K) = 5.18
G298 (kcal/mol) = 25.11
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(60); CO*(14), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW ! Ea raised from 111.5 to 112.7 kJ/mol to match endothermicity of reaction. CO*(14)+SX(62)=HCO*(16)+SX(60) 1.405000e+24 -0.101 26.934 DUPLICATE
1975. CO*(14) + SX(62) ⇔ HCO*(16) + SX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+14.0+15.9+16.9
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(112.693,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW Ea raised from 111.5 to 112.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.66
S298 (cal/mol*K) = 5.18
G298 (kcal/mol) = 25.11
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(60); CO*(14), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 111.5 to 112.7 kJ/mol to match endothermicity of reaction. CO*(14)+SX(62)=HCO*(16)+SX(60) 1.405000e+24 -0.101 26.934 DUPLICATE
1976. CO*(14) + SX(62) ⇔ H*(10) + SX(715) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.33
S298 (cal/mol*K) = -1.26
G298 (kcal/mol) = 13.70
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(715); CO*(14), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(62)=H*(10)+SX(715) 7.173922e+24 -0.188 37.177
1977. CO*(14) + SX(62) ⇔ H*(10) + SX(716) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.89
S298 (cal/mol*K) = -2.04
G298 (kcal/mol) = 17.50
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(716); CO*(14), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(62)=H*(10)+SX(716) 2.391307e+24 -0.188 37.177
1978. CO2*(15) + SX(62) ⇔ HCOO*(17) + SX(216) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-C-3R] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.24
S298 (cal/mol*K) = -19.85
G298 (kcal/mol) = 5.67
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(216); CO2*(15), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-C-3R] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(62)=HCOO*(17)+SX(216) 2.000000e+17 0.000 0.000
1979. CO2*(15) + SX(62) ⇔ CH3O*(21) + SX(106) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.0+3.1+6.5+8.2
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(194.703,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-C=R] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 194.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.15
S298 (cal/mol*K) = -10.33
G298 (kcal/mol) = 50.23
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(106); CO2*(15), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-C=R] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 194.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(62)=CH3O*(21)+SX(106) 2.000000e+17 0.000 46.535
1980. CO2*(15) + SX(62) ⇔ CH3X(35) + SX(108) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+7.0+9.1+10.1
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(121.164,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-O] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 121.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.26
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = 30.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(108); CO2*(15), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-O] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 121.2 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(62)=CH3X(35)+SX(108) 2.000000e+17 0.000 28.959
1981. CO2*(15) + SX(62) ⇔ HCOO*(17) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.4+12.6+13.0+13.2
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(22.6206,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 22.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.80
S298 (cal/mol*K) = -24.68
G298 (kcal/mol) = 13.16
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(59); CO2*(15), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 22.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(62)=HCOO*(17)+SX(59) 6.000000e+17 0.000 5.406
1982. CO2*(15) + SX(62) ⇔ HCO*(16) + SX(112) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+10.4+11.3+11.8
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(56.4342,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-O] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 56.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.62
S298 (cal/mol*K) = -10.59
G298 (kcal/mol) = 16.77
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(112); CO2*(15), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-O] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 56.4 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(62)=HCO*(16)+SX(112) 2.000000e+17 0.000 13.488
1983. CO2*(15) + SX(62) ⇔ HCOO*(17) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+8.1+9.8+10.7
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(99.796,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 99.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.75
S298 (cal/mol*K) = -15.92
G298 (kcal/mol) = 28.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(60); CO2*(15), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 99.8 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(62)=HCOO*(17)+SX(60) 2.000000e+17 0.000 23.852 DUPLICATE
1984. CO2*(15) + SX(62) ⇔ H*(10) + SX(717) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+9.9+11.2+11.8
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(74.8972,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 74.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.61
S298 (cal/mol*K) = -12.91
G298 (kcal/mol) = 21.46
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(717); CO2*(15), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 74.9 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(62)=H*(10)+SX(717) 6.000000e+17 0.000 17.901
1985. CO2*(15) + SX(62) ⇔ H*(10) + SX(718) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.0+6.6+8.9+10.0
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(127.451,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 127.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.73
S298 (cal/mol*K) = -10.56
G298 (kcal/mol) = 33.88
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(718); CO2*(15), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 127.5 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(62)=H*(10)+SX(718) 2.000000e+17 0.000 30.462
1986. CO2*(15) + SX(62) ⇔ HCOO*(17) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+8.1+9.8+10.7
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(99.796,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-C-3R] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 99.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.75
S298 (cal/mol*K) = -15.92
G298 (kcal/mol) = 28.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(60); CO2*(15), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-C-3R] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 99.8 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(62)=HCOO*(17)+SX(60) 2.000000e+17 0.000 23.852 DUPLICATE
1987. CO2*(15) + SX(62) ⇔ CH3O*(21) + SX(107) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4+3.0+6.4+8.1
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(197.938,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-C=R] Euclidian distance = 5.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 197.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.60
S298 (cal/mol*K) = -6.98
G298 (kcal/mol) = 49.68
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(107); CO2*(15), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-C=R] ! Euclidian distance = 5.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 197.9 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(62)=CH3O*(21)+SX(107) 2.000000e+17 0.000 47.308
1988. CO2*(15) + SX(62) ⇔ CH3X(35) + SX(109) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.9-0.3+4.2+6.5
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(259.967,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-O] Euclidian distance = 4.47213595499958 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 260.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.83
S298 (cal/mol*K) = -10.49
G298 (kcal/mol) = 64.95
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(109); CO2*(15), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-O] ! Euclidian distance = 4.47213595499958 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 260.0 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(62)=CH3X(35)+SX(109) 2.000000e+17 0.000 62.134
1989. CO2*(15) + SX(62) ⇔ COOH*(18) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+11.8+12.5+12.8
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(37.9133,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 37.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.27
S298 (cal/mol*K) = -14.96
G298 (kcal/mol) = 13.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(59); CO2*(15), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 37.9 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(62)=COOH*(18)+SX(59) 6.000000e+17 0.000 9.061
1990. CO2*(15) + SX(62) ⇔ HCO*(16) + SX(113) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.1-2.9+2.5+5.2
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(310.433,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-O] Euclidian distance = 4.47213595499958 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 310.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.34
S298 (cal/mol*K) = -9.51
G298 (kcal/mol) = 77.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(113); CO2*(15), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-O] ! Euclidian distance = 4.47213595499958 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 310.4 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(62)=HCO*(16)+SX(113) 2.000000e+17 0.000 74.195
1991. CO2*(15) + SX(62) ⇔ COOH*(18) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+7.3+9.3+10.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(115.089,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 115.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.21
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = 29.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(60); CO2*(15), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 115.1 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(62)=COOH*(18)+SX(60) 2.000000e+17 0.000 27.507
1992. CO2*(15) + SX(62) ⇔ H*(10) + SX(719) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.3+8.8+10.0
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(143.714,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 143.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.80
S298 (cal/mol*K) = -15.35
G298 (kcal/mol) = 38.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(719); CO2*(15), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 143.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(62)=H*(10)+SX(719) 6.000000e+17 0.000 34.348
1993. CO2*(15) + SX(62) ⇔ H*(10) + SX(720) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+5.3+8.0+9.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(152.369,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 152.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.38
S298 (cal/mol*K) = -7.28
G298 (kcal/mol) = 38.55
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(720); CO2*(15), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 152.4 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(62)=H*(10)+SX(720) 2.000000e+17 0.000 36.417
1995. CH3O*(21) + SX(219) ⇔ HCO*(16) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -66.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -31.96
S298 (cal/mol*K) = -2.89
G298 (kcal/mol) = -31.10
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(219), SX(62); CH3O*(21), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -66.9 to 0.0 kJ/mol. CH3O*(21)+SX(219)=HCO*(16)+SX(62) 2.000000e+17 0.000 0.000
1996. CH3X(35) + SX(221) ⇔ HCO*(16) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;*C-3R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -30.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.48
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = -14.21
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(221), SX(62); CH3X(35), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -30.3 to 0.0 kJ/mol. CH3X(35)+SX(221)=HCO*(16)+SX(62) 2.000000e+17 0.000 0.000
1997. CH2O*(20) + SX(59) ⇔ HCO*(16) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -20.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.91
S298 (cal/mol*K) = -4.81
G298 (kcal/mol) = -8.48
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(59), SX(62); CH2O*(20), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -20.7 to 0.0 kJ/mol. CH2O*(20)+SX(59)=HCO*(16)+SX(62) 2.000000e+17 0.000 0.000
1998. CH2O*(20) + SX(60) ⇔ HCO*(16) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -58.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -27.86
S298 (cal/mol*K) = -13.57
G298 (kcal/mol) = -23.81
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(60), SX(62); CH2O*(20), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -58.3 to 0.0 kJ/mol. CH2O*(20)+SX(60)=HCO*(16)+SX(62) 2.000000e+17 0.000 0.000
1999. H*(10) + SX(721) ⇔ HCO*(16) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -32.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.52
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = -16.09
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(721), SX(62); H*(10), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -32.5 to 0.0 kJ/mol. H*(10)+SX(721)=HCO*(16)+SX(62) 1.000000e+17 0.000 0.000
2000. H*(10) + SX(570) ⇔ HCO*(16) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -38.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.17
S298 (cal/mol*K) = 2.66
G298 (kcal/mol) = -18.97
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(570), SX(62); H*(10), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -38.0 to 0.0 kJ/mol. H*(10)+SX(570)=HCO*(16)+SX(62) 1.000000e+17 0.000 0.000
2001. HCO*(16) + SX(62) ⇔ X(1) + SX(171) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 26.82
S298 (cal/mol*K) = 1.21
G298 (kcal/mol) = 26.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(171); SX(62), SX(171); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCO*(16)+SX(62)=X(1)+SX(171) 3.125000e+24 -0.475 28.011
2002. HCO*(16) + SX(62) ⇔ X(1) + SX(172) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 24.77
S298 (cal/mol*K) = -3.82
G298 (kcal/mol) = 25.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(172); SX(62), SX(172); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCO*(16)+SX(62)=X(1)+SX(172) 3.125000e+24 -0.475 28.011
2003. HCO*(16) + SX(62) ⇔ CO*(14) + SX(136) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.4+13.3+14.3+14.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(56.207,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.92
S298 (cal/mol*K) = -7.49
G298 (kcal/mol) = 11.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(136); HCO*(16), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+SX(62)=CO*(14)+SX(136) 1.845000e+20 0.000 13.434
2004. HCO*(16) + SX(62) ⇔ CO*(14) + SX(169) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+12.6+13.8+14.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(71.1109,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 17.00
S298 (cal/mol*K) = -6.88
G298 (kcal/mol) = 19.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(169); HCO*(16), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+SX(62)=CO*(14)+SX(169) 1.845000e+20 0.000 16.996
2005. CH3O*(21) + SX(221) ⇔ HCOO*(17) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -48.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -23.24
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -21.51
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(221), SX(62); CH3O*(21), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -48.6 to 0.0 kJ/mol. CH3O*(21)+SX(221)=HCOO*(17)+SX(62) 2.000000e+17 0.000 0.000
2006. CH3X(35) + SX(230) ⇔ HCOO*(17) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -78.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -37.47
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -36.38
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(230), SX(62); CH3X(35), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -78.4 to 0.0 kJ/mol. CH3X(35)+SX(230)=HCOO*(17)+SX(62) 2.000000e+17 0.000 0.000
2007. HCOO*(17) + SX(62) ⇔ HCOOH*(19) + SX(59) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -4.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.96
S298 (cal/mol*K) = 0.90
G298 (kcal/mol) = -2.23
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(59); HCOO*(17), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -4.1 to 0.0 kJ/mol. HCOO*(17)+SX(62)=HCOOH*(19)+SX(59) 3.000000e+17 0.000 0.000
2008. HCO*(16) + SX(233) ⇔ HCOO*(17) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -125.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -60.13
S298 (cal/mol*K) = -30.85
G298 (kcal/mol) = -50.94
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(233), SX(62); HCO*(16), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -125.8 to 0.0 kJ/mol. HCO*(16)+SX(233)=HCOO*(17)+SX(62) 1.000000e+17 0.000 0.000
2009. HCOOH*(19) + SX(60) ⇔ HCOO*(17) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -33.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.98
S298 (cal/mol*K) = -9.65
G298 (kcal/mol) = -13.11
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(60), SX(62); HCOOH*(19), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -33.4 to 0.0 kJ/mol. HCOOH*(19)+SX(60)=HCOO*(17)+SX(62) 1.000000e+17 0.000 0.000
2010. H*(10) + SX(722) ⇔ HCOO*(17) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -41.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.59
S298 (cal/mol*K) = -23.63
G298 (kcal/mol) = -12.55
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(722), SX(62); H*(10), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -41.0 to 0.0 kJ/mol. H*(10)+SX(722)=HCOO*(17)+SX(62) 2.000000e+17 0.000 0.000
2011. H*(10) + SX(723) ⇔ HCOO*(17) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -28.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.49
S298 (cal/mol*K) = -11.18
G298 (kcal/mol) = -10.15
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(723), SX(62); H*(10), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -28.2 to 0.0 kJ/mol. H*(10)+SX(723)=HCOO*(17)+SX(62) 1.000000e+17 0.000 0.000
2012. HCOO*(17) + SX(62) ⇔ X(1) + SX(173) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 24.41
S298 (cal/mol*K) = 9.04
G298 (kcal/mol) = 21.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(173); SX(62), SX(173); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOO*(17)+SX(62)=X(1)+SX(173) 3.125000e+24 -0.475 28.011
2013. HCOO*(17) + SX(62) ⇔ X(1) + SX(174) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.1+2.4+7.9+10.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(318.424,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 317.6 to 318.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.91
S298 (cal/mol*K) = 5.36
G298 (kcal/mol) = 74.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(174); SX(62), SX(174); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 317.6 to 318.4 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(62)=X(1)+SX(174) 3.125000e+24 -0.475 76.105
2014. HCOO*(17) + SX(62) ⇔ O*(11) + SX(171) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+8.3+11.0+12.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(152.501,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 36.45
S298 (cal/mol*K) = 7.00
G298 (kcal/mol) = 34.36
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(171); HCOO*(17), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+SX(62)=O*(11)+SX(171) 1.845000e+20 0.000 36.449
2015. HCOO*(17) + SX(62) ⇔ O*(11) + SX(172) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+8.7+11.3+12.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(144.006,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 143.9 to 144.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.39
S298 (cal/mol*K) = 1.96
G298 (kcal/mol) = 33.81
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(172); HCOO*(17), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 143.9 to 144.0 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(62)=O*(11)+SX(172) 1.845000e+20 0.000 34.418
2016. COOH*(18) + SX(62) ⇔ HCOO*(17) + SX(238) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -26.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.44
S298 (cal/mol*K) = 11.42
G298 (kcal/mol) = -15.84
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(238); COOH*(18), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -26.0 to 0.0 kJ/mol. COOH*(18)+SX(62)=HCOO*(17)+SX(238) 1.000000e+17 0.000 0.000
2017. CH3O*(21) + SX(224) ⇔ COOH*(18) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -42.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -20.33
S298 (cal/mol*K) = -4.01
G298 (kcal/mol) = -19.13
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(224), SX(62); CH3O*(21), COOH*(18); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -42.5 to 0.0 kJ/mol. CH3O*(21)+SX(224)=COOH*(18)+SX(62) 1.000000e+17 0.000 0.000
2018. CH3X(35) + SX(232) ⇔ COOH*(18) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -15.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.23
S298 (cal/mol*K) = -0.75
G298 (kcal/mol) = -7.01
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(232), SX(62); CH3X(35), COOH*(18); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -15.1 to 0.0 kJ/mol. CH3X(35)+SX(232)=COOH*(18)+SX(62) 1.000000e+17 0.000 0.000
2019. COOH*(18) + SX(62) ⇔ HCOOH*(19) + SX(59) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.43
S298 (cal/mol*K) = -8.82
G298 (kcal/mol) = -2.80
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(59); COOH*(18), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.4 to 0.0 kJ/mol. COOH*(18)+SX(62)=HCOOH*(19)+SX(59) 3.000000e+17 0.000 0.000
2020. COOH*(18) + SX(62) ⇔ HCO*(16) + SX(241) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -14.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.95
S298 (cal/mol*K) = -1.78
G298 (kcal/mol) = -6.42
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(241); COOH*(18), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -14.5 to 0.0 kJ/mol. COOH*(18)+SX(62)=HCO*(16)+SX(241) 1.000000e+17 0.000 0.000
2021. HCOOH*(19) + SX(60) ⇔ COOH*(18) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -26.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.52
S298 (cal/mol*K) = 0.06
G298 (kcal/mol) = -12.54
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(60), SX(62); HCOOH*(19), COOH*(18); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -26.2 to 0.0 kJ/mol. HCOOH*(19)+SX(60)=COOH*(18)+SX(62) 1.000000e+17 0.000 0.000
2022. H*(10) + SX(724) ⇔ COOH*(18) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -2.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.34
S298 (cal/mol*K) = 3.58
G298 (kcal/mol) = -2.41
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(724), SX(62); H*(10), COOH*(18); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -2.8 to 0.0 kJ/mol. H*(10)+SX(724)=COOH*(18)+SX(62) 1.000000e+17 0.000 0.000
2023. H*(10) + SX(725) ⇔ COOH*(18) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -12.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.72
S298 (cal/mol*K) = 4.14
G298 (kcal/mol) = -6.95
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(725), SX(62); H*(10), COOH*(18); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.0 to 0.0 kJ/mol. H*(10)+SX(725)=COOH*(18)+SX(62) 1.000000e+17 0.000 0.000
2024. COOH*(18) + SX(62) ⇔ X(1) + SX(175) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 12.64
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = 12.78
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(175); SX(62), SX(175); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW COOH*(18)+SX(62)=X(1)+SX(175) 3.125000e+24 -0.475 28.011
2025. COOH*(18) + SX(62) ⇔ X(1) + SX(176) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 17.52
S298 (cal/mol*K) = -5.36
G298 (kcal/mol) = 19.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(176); SX(62), SX(176); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW COOH*(18)+SX(62)=X(1)+SX(176) 3.125000e+24 -0.475 28.011
2026. COOH*(18) + SX(62) ⇔ CO*(14) + SX(161) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.6+13.0+14.1+14.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(63.4547,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 13.05
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = 13.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(161); COOH*(18), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+SX(62)=CO*(14)+SX(161) 1.845000e+20 0.000 15.166
2027. COOH*(18) + SX(62) ⇔ CO*(14) + SX(170) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-2.0+4.1+7.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(349.492,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 83.53
S298 (cal/mol*K) = -6.07
G298 (kcal/mol) = 85.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(170); COOH*(18), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+SX(62)=CO*(14)+SX(170) 1.845000e+20 0.000 83.531
2028. HCOOH*(19) + SX(62) ⇔ HCOO*(17) + SX(246) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.4+12.2+12.5+12.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(15.2116,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 15.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.34
S298 (cal/mol*K) = -7.77
G298 (kcal/mol) = 5.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(246); HCOOH*(19), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 15.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=HCOO*(17)+SX(246) 1.000000e+17 0.000 3.636
2029. HCOOH*(19) + SX(62) ⇔ CH3O*(21) + SX(155) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+4.3+7.2+8.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(167.428,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 167.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.81
S298 (cal/mol*K) = 0.36
G298 (kcal/mol) = 39.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(155); HCOOH*(19), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 167.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=CH3O*(21)+SX(155) 1.000000e+17 0.000 40.016
2030. HCOOH*(19) + SX(62) ⇔ CH3X(35) + SX(157) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+6.6+8.8+9.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(121.716,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 121.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.64
S298 (cal/mol*K) = 3.31
G298 (kcal/mol) = 27.65
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(157); HCOOH*(19), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 121.7 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=CH3X(35)+SX(157) 1.000000e+17 0.000 29.091
2031. HCOOH*(19) + SX(62) ⇔ CH3O2*(22) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+9.5+10.9+11.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(75.223,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 75.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.56
S298 (cal/mol*K) = -6.97
G298 (kcal/mol) = 20.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(59); HCOOH*(19), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 75.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=CH3O2*(22)+SX(59) 3.000000e+17 0.000 17.979
2032. HCOOH*(19) + SX(62) ⇔ HCO*(16) + SX(161) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.0+9.0+10.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(114.162,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 114.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.19
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = 26.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(161); HCOOH*(19), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 114.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=HCO*(16)+SX(161) 1.000000e+17 0.000 27.285 DUPLICATE
2033. HCOOH*(19) + SX(62) ⇔ CH3O2*(22) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+5.0+7.7+9.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(152.398,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 152.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.50
S298 (cal/mol*K) = 1.78
G298 (kcal/mol) = 35.97
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(60); HCOOH*(19), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 152.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=CH3O2*(22)+SX(60) 1.000000e+17 0.000 36.424
2034. HCOOH*(19) + SX(62) ⇔ H*(10) + SX(726) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+8.6+10.2+11.0
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(93.6966,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 93.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.83
S298 (cal/mol*K) = 0.26
G298 (kcal/mol) = 21.76
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(726); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 93.7 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=H*(10)+SX(726) 3.000000e+17 0.000 22.394
2035. HCOOH*(19) + SX(62) ⇔ H*(10) + SX(727) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.2+8.1+9.7+10.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(93.5565,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 93.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.67
S298 (cal/mol*K) = -0.08
G298 (kcal/mol) = 21.69
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(727); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 93.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=H*(10)+SX(727) 1.000000e+17 0.000 22.361
2036. HCOOH*(19) + SX(62) ⇔ HCOO*(17) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+6.9+8.9+9.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(117.012,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 117.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.67
S298 (cal/mol*K) = -11.35
G298 (kcal/mol) = 31.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(169); HCOOH*(19), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 117.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=HCOO*(17)+SX(169) 1.000000e+17 0.000 27.967 DUPLICATE
2037. HCOOH*(19) + SX(62) ⇔ CH3O*(21) + SX(156) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+4.7+7.4+8.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(159.693,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 159.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.76
S298 (cal/mol*K) = -4.68
G298 (kcal/mol) = 39.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(156); HCOOH*(19), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 159.7 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=CH3O*(21)+SX(156) 1.000000e+17 0.000 38.167
2038. HCOOH*(19) + SX(62) ⇔ CH3X(35) + SX(158) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.2-4.6+1.3+4.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(336.918,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-O] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 336.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 80.15
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = 80.26
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(158); HCOOH*(19), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-O] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 336.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=CH3X(35)+SX(158) 1.000000e+17 0.000 80.525
2039. HCOOH*(19) + SX(62) ⇔ CH3O2X(52) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.4+7.4+9.4+10.4
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(115.962,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 116.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.80
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = 29.80
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(59); HCOOH*(19), CH3O2X(52); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 116.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=CH3O2X(52)+SX(59) 3.000000e+17 0.000 27.716
2040. HCOOH*(19) + SX(62) ⇔ HCO*(16) + SX(162) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.5-7.2-0.5+2.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(387.385,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-O] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 387.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.66
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = 92.47
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(162); HCOOH*(19), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-O] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 387.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=HCO*(16)+SX(162) 1.000000e+17 0.000 92.587
2041. HCOOH*(19) + SX(62) ⇔ CH3O2X(52) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2+2.9+6.3+8.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(193.137,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 193.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.75
S298 (cal/mol*K) = 5.41
G298 (kcal/mol) = 45.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(60); HCOOH*(19), CH3O2X(52); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 193.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=CH3O2X(52)+SX(60) 1.000000e+17 0.000 46.161
2042. HCOOH*(19) + SX(62) ⇔ H*(10) + SX(728) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+5.0+7.8+9.2
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(162.644,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 162.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.16
S298 (cal/mol*K) = -6.36
G298 (kcal/mol) = 40.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(728); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 162.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=H*(10)+SX(728) 3.000000e+17 0.000 38.873
2043. HCOOH*(19) + SX(62) ⇔ H*(10) + SX(729) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.0+9.0+10.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(114.124,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 114.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.54
S298 (cal/mol*K) = -4.97
G298 (kcal/mol) = 28.03
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(729); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 114.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=H*(10)+SX(729) 1.000000e+17 0.000 27.276
2044. HCOOH*(19) + SX(62) ⇔ OH*(12) + SX(171) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3+2.9+6.2+7.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(193.841,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 193.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.28
S298 (cal/mol*K) = 0.39
G298 (kcal/mol) = 46.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(171); HCOOH*(19), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 193.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=OH*(12)+SX(171) 1.000000e+17 0.000 46.329
2045. HCOOH*(19) + SX(62) ⇔ OH*(12) + SX(172) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.4+3.3+6.5+8.1
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(186.106,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 186.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.23
S298 (cal/mol*K) = -4.64
G298 (kcal/mol) = 45.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(172); HCOOH*(19), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 186.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=OH*(12)+SX(172) 1.000000e+17 0.000 44.480
2046. HCOOH*(19) + SX(62) ⇔ HCOO*(17) + SX(136) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+8.6+10.1+10.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(84.5317,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 84.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.60
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = 23.16
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(136); HCOOH*(19), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 84.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=HCOO*(17)+SX(136) 1.000000e+17 0.000 20.204
2047. HCOOH*(19) + SX(62) ⇔ HCOO*(17) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+6.9+8.9+9.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(117.012,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 117.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.67
S298 (cal/mol*K) = -11.35
G298 (kcal/mol) = 31.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(169); HCOOH*(19), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 117.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=HCOO*(17)+SX(169) 1.000000e+17 0.000 27.967 DUPLICATE
2048. HCOOH*(19) + SX(62) ⇔ HCO*(16) + SX(161) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.0+9.0+10.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(114.162,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 114.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.19
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = 26.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(161); HCOOH*(19), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 114.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=HCO*(16)+SX(161) 1.000000e+17 0.000 27.285 DUPLICATE
2049. HCOOH*(19) + SX(62) ⇔ HCO*(16) + SX(170) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.6-8.3-1.2+2.3
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(408.206,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 408.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.67
S298 (cal/mol*K) = -0.82
G298 (kcal/mol) = 97.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(170); HCOOH*(19), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 408.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=HCO*(16)+SX(170) 1.000000e+17 0.000 97.564
2050. HCOOH*(19) + SX(62) ⇔ COOH*(18) + SX(136) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+7.8+9.5+10.4
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(99.8244,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 99.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.07
S298 (cal/mol*K) = -2.24
G298 (kcal/mol) = 23.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(136); HCOOH*(19), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 99.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=COOH*(18)+SX(136) 1.000000e+17 0.000 23.859
2051. HCOOH*(19) + SX(62) ⇔ COOH*(18) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+6.1+8.4+9.5
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(132.305,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 132.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.14
S298 (cal/mol*K) = -1.64
G298 (kcal/mol) = 31.63
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(169); HCOOH*(19), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 132.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=COOH*(18)+SX(169) 1.000000e+17 0.000 31.622
2052. HCOOH*(19) + SX(62) ⇔ H*(10) + SX(175) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+8.0+9.6+10.5
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(96.6494,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 96.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.53
S298 (cal/mol*K) = -1.77
G298 (kcal/mol) = 23.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(175); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 96.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=H*(10)+SX(175) 1.000000e+17 0.000 23.100
2053. HCOOH*(19) + SX(62) ⇔ H*(10) + SX(176) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+6.9+8.9+9.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(117.217,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 117.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.40
S298 (cal/mol*K) = -6.67
G298 (kcal/mol) = 29.39
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(176); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 117.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=H*(10)+SX(176) 1.000000e+17 0.000 28.016
2054. HCOOH*(19) + SX(62) ⇔ H*(10) + SX(173) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+6.1+8.4+9.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(132.061,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 132.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.83
S298 (cal/mol*K) = -1.99
G298 (kcal/mol) = 31.42
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(173); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 132.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=H*(10)+SX(173) 1.000000e+17 0.000 31.563
2055. HCOOH*(19) + SX(62) ⇔ H*(10) + SX(174) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.3-5.1+0.9+3.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(347.263,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 347.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.33
S298 (cal/mol*K) = -5.67
G298 (kcal/mol) = 84.02
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(174); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 347.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(62)=H*(10)+SX(174) 1.000000e+17 0.000 82.998
2057. CH2O*(20) + SX(62) ⇔ CH3O*(21) + SX(131) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+7.3+9.2+10.1
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(109.956,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 110.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.64
S298 (cal/mol*K) = -27.24
G298 (kcal/mol) = 34.76
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(131); CH2O*(20), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 110.0 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(62)=CH3O*(21)+SX(131) 1.000000e+17 0.000 26.280
2058. CH2O*(20) + SX(62) ⇔ CH3X(35) + SX(132) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.0+11.0+11.7+12.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(38.7534,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 38.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.01
S298 (cal/mol*K) = -18.04
G298 (kcal/mol) = 14.39
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(132); CH2O*(20), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 38.8 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(62)=CH3X(35)+SX(132) 1.000000e+17 0.000 9.262
2059. CH2O*(20) + SX(62) ⇔ CH3O*(21) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+12.9+13.1+13.2
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(11.7138,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 11.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.14
S298 (cal/mol*K) = -27.70
G298 (kcal/mol) = 11.40
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(59); CH2O*(20), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 11.7 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(62)=CH3O*(21)+SX(59) 3.000000e+17 0.000 2.800 DUPLICATE
2060. CH2O*(20) + SX(62) ⇔ HCO*(16) + SX(136) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.6+11.3+11.9+12.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(32.2584,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 32.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.73
S298 (cal/mol*K) = -15.87
G298 (kcal/mol) = 12.46
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(136); CH2O*(20), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 32.3 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(62)=HCO*(16)+SX(136) 1.000000e+17 0.000 7.710 DUPLICATE
2061. CH2O*(20) + SX(62) ⇔ CH3O*(21) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+8.4+9.9+10.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(88.8892,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 88.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.09
S298 (cal/mol*K) = -18.95
G298 (kcal/mol) = 26.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(60); CH2O*(20), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 88.9 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(62)=CH3O*(21)+SX(60) 1.000000e+17 0.000 21.245
2062. CH2O*(20) + SX(62) ⇔ H*(10) + SX(730) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+11.8+12.3+12.6
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(32.4931,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 32.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.83
S298 (cal/mol*K) = -23.09
G298 (kcal/mol) = 14.71
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(730); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 32.5 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(62)=H*(10)+SX(730) 3.000000e+17 0.000 7.766
2063. CH2O*(20) + SX(62) ⇔ H*(10) + SX(731) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.1+10.6+11.4+11.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(46.773,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 46.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.13
S298 (cal/mol*K) = -24.88
G298 (kcal/mol) = 18.54
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(731); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 46.8 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(62)=H*(10)+SX(731) 1.000000e+17 0.000 11.179
2064. CH2O*(20) + SX(62) ⇔ HCOO*(17) + SX(250) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -10.26
S298 (cal/mol*K) = -32.38
G298 (kcal/mol) = -0.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(250); CH2O*(20), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(62)=HCOO*(17)+SX(250) 1.000000e+17 0.000 0.000
2065. CH2O*(20) + SX(62) ⇔ CH3O*(21) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+12.4+12.6+12.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(11.7138,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 11.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.14
S298 (cal/mol*K) = -27.70
G298 (kcal/mol) = 11.40
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(59); CH2O*(20), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 11.7 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(62)=CH3O*(21)+SX(59) 1.000000e+17 0.000 2.800 DUPLICATE
2066. CH2O*(20) + SX(62) ⇔ CH3X(35) + SX(133) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.2-0.6+3.9+6.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(260.825,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-O] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 260.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 62.03
S298 (cal/mol*K) = -17.19
G298 (kcal/mol) = 67.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(133); CH2O*(20), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-O] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 260.8 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(62)=CH3X(35)+SX(133) 1.000000e+17 0.000 62.339
2067. CH2O*(20) + SX(62) ⇔ CH3OX(49) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -10.54
S298 (cal/mol*K) = -27.48
G298 (kcal/mol) = -2.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(59); CH2O*(20), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(62)=CH3OX(49)+SX(59) 3.000000e+17 0.000 0.000
2068. CH2O*(20) + SX(62) ⇔ HCO*(16) + SX(137) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.5-3.8+1.8+4.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(320.81,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-O] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 320.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 76.70
S298 (cal/mol*K) = -17.46
G298 (kcal/mol) = 81.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(137); CH2O*(20), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-O] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 320.8 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(62)=HCO*(16)+SX(137) 1.000000e+17 0.000 76.675
2069. CH2O*(20) + SX(62) ⇔ CH3OX(49) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+11.3+11.9+12.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(31.9357,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 31.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.40
S298 (cal/mol*K) = -18.73
G298 (kcal/mol) = 12.99
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(60); CH2O*(20), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 31.9 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(62)=CH3OX(49)+SX(60) 1.000000e+17 0.000 7.633
2070. CH2O*(20) + SX(62) ⇔ H*(10) + SX(732) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+13.3+13.4+13.4
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(3.19927,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 3.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.40
S298 (cal/mol*K) = -29.15
G298 (kcal/mol) = 9.09
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(732); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 3.2 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(62)=H*(10)+SX(732) 3.000000e+17 0.000 0.765
2071. CH2O*(20) + SX(62) ⇔ H*(10) + SX(733) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -7.51
S298 (cal/mol*K) = -28.72
G298 (kcal/mol) = 1.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(733); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(62)=H*(10)+SX(733) 1.000000e+17 0.000 0.000
2072. CH2O*(20) + SX(62) ⇔ HCO*(16) + SX(136) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+11.6+12.2+12.5
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(32.2584,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 32.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.73
S298 (cal/mol*K) = -15.87
G298 (kcal/mol) = 12.46
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(136); CH2O*(20), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 32.3 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(62)=HCO*(16)+SX(136) 2.000000e+17 0.000 7.710 DUPLICATE
2073. CH2O*(20) + SX(62) ⇔ HCO*(16) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+9.9+11.0+11.6
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(64.7386,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 64.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.80
S298 (cal/mol*K) = -15.27
G298 (kcal/mol) = 20.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(169); CH2O*(20), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 64.7 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(62)=HCO*(16)+SX(169) 2.000000e+17 0.000 15.473
2074. CH2O*(20) + SX(62) ⇔ H*(10) + SX(171) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+8.6+10.2+11.0
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(89.6492,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 89.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.37
S298 (cal/mol*K) = -13.73
G298 (kcal/mol) = 25.46
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(171); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 89.6 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(62)=H*(10)+SX(171) 2.000000e+17 0.000 21.427
2075. CH2O*(20) + SX(62) ⇔ H*(10) + SX(172) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+9.0+10.4+11.2
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(81.9139,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 81.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.31
S298 (cal/mol*K) = -18.76
G298 (kcal/mol) = 24.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(172); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 81.9 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(62)=H*(10)+SX(172) 2.000000e+17 0.000 19.578
2076. CH3O*(21) + SX(62) ⇔ HCOO*(17) + DMEX(253) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_Single_vdW Ea raised from -20.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.75
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -7.66
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), DMEX(253); CH3O*(21), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -20.4 to 0.0 kJ/mol. CH3O*(21)+SX(62)=HCOO*(17)+DMEX(253) 1.000000e+17 0.000 0.000
2077. CH3X(35) + SX(233) ⇔ CH3O*(21) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -107.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -51.37
S298 (cal/mol*K) = -25.98
G298 (kcal/mol) = -43.63
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(233), SX(62); CH3X(35), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -107.5 to 0.0 kJ/mol. CH3X(35)+SX(233)=CH3O*(21)+SX(62) 1.000000e+17 0.000 0.000
2078. CH3O*(21) + SX(62) ⇔ CH3OH*(23) + SX(59) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -19.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.32
S298 (cal/mol*K) = 0.92
G298 (kcal/mol) = -9.60
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(59); CH3O*(21), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -19.5 to 0.0 kJ/mol. CH3O*(21)+SX(62)=CH3OH*(23)+SX(59) 3.000000e+17 0.000 0.000
2079. HCO*(16) + SX(255) ⇔ CH3O*(21) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -138.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -66.05
S298 (cal/mol*K) = -25.71
G298 (kcal/mol) = -58.39
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(255), SX(62); HCO*(16), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -138.2 to 0.0 kJ/mol. HCO*(16)+SX(255)=CH3O*(21)+SX(62) 2.000000e+17 0.000 0.000
2080. CH3OH*(23) + SX(60) ⇔ CH3O*(21) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -18.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.62
S298 (cal/mol*K) = -9.67
G298 (kcal/mol) = -5.74
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(60), SX(62); CH3OH*(23), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -18.0 to 0.0 kJ/mol. CH3OH*(23)+SX(60)=CH3O*(21)+SX(62) 1.000000e+17 0.000 0.000
2081. H*(10) + SX(734) ⇔ CH3O*(21) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -1.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.70
S298 (cal/mol*K) = 1.92
G298 (kcal/mol) = -1.27
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(734), SX(62); H*(10), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.5 to 0.0 kJ/mol. H*(10)+SX(734)=CH3O*(21)+SX(62) 1.000000e+17 0.000 0.000
2082. CH3O*(21) + SX(62) ⇔ H*(10) + SX(735) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -22.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.92
S298 (cal/mol*K) = -1.91
G298 (kcal/mol) = -10.35
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(735); CH3O*(21), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -22.8 to 0.0 kJ/mol. CH3O*(21)+SX(62)=H*(10)+SX(735) 1.000000e+17 0.000 0.000
2083. CH3O*(21) + SX(62) ⇔ X(1) + SX(177) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 14.20
S298 (cal/mol*K) = 2.65
G298 (kcal/mol) = 13.42
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(177); SX(62), SX(177); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH3O*(21)+SX(62)=X(1)+SX(177) 3.125000e+24 -0.475 28.011
2084. CH3O*(21) + SX(62) ⇔ X(1) + SX(178) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.6+1.7+7.4+10.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(333.33,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 79.67
S298 (cal/mol*K) = 1.47
G298 (kcal/mol) = 79.23
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(178); SX(62), SX(178); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH3O*(21)+SX(62)=X(1)+SX(178) 3.125000e+24 -0.475 79.668
2085. CH3O*(21) + SX(62) ⇔ O*(11) + SX(595) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.2+14.9+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(40.4927,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.02
S298 (cal/mol*K) = -1.13
G298 (kcal/mol) = 0.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(595); CH3O*(21), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH3O*(21)+SX(62)=O*(11)+SX(595) 1.845000e+20 0.000 9.678
2086. CH3O*(21) + SX(62) ⇔ O*(11) + SX(596) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+11.0+12.7+13.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(101.208,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 24.19
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = 25.51
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(596); CH3O*(21), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH3O*(21)+SX(62)=O*(11)+SX(596) 1.845000e+20 0.000 24.189
2087. CH3O2*(22) + SX(62) ⇔ HCOO*(17) + SX(256) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_Single_vdW Ea raised from -13.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.48
S298 (cal/mol*K) = -13.58
G298 (kcal/mol) = -2.43
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(256); CH3O2*(22), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -13.6 to 0.0 kJ/mol. CH3O2*(22)+SX(62)=HCOO*(17)+SX(256) 1.000000e+17 0.000 0.000
2088. CH3O*(21) + SX(229) ⇔ CH3O2*(22) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_Single_vdW Ea raised from -26.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.42
S298 (cal/mol*K) = -13.34
G298 (kcal/mol) = -8.44
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(229), SX(62); CH3O*(21), CH3O2*(22); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -26.0 to 0.0 kJ/mol. CH3O*(21)+SX(229)=CH3O2*(22)+SX(62) 1.000000e+17 0.000 0.000
2089. CH3X(35) + SX(234) ⇔ CH3O2*(22) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -114.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.81
S298 (cal/mol*K) = -17.65
G298 (kcal/mol) = -49.55
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(234), SX(62); CH3X(35), CH3O2*(22); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -114.7 to 0.0 kJ/mol. CH3X(35)+SX(234)=CH3O2*(22)+SX(62) 1.000000e+17 0.000 0.000
2090. CH3O2*(22) + SX(62) ⇔ SX(184) + SX(59) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+12.9+13.1+13.2
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(10.9012,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from 7.2 to 10.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.46
S298 (cal/mol*K) = 14.68
G298 (kcal/mol) = -0.91
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(59); CH3O2*(22), SX(184); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 7.2 to 10.9 kJ/mol to match endothermicity of reaction. CH3O2*(22)+SX(62)=SX(184)+SX(59) 3.000000e+17 0.000 2.605
2091. HCO*(16) + SX(258) ⇔ CH3O2*(22) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -140.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -67.32
S298 (cal/mol*K) = -18.63
G298 (kcal/mol) = -61.76
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(258), SX(62); HCO*(16), CH3O2*(22); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -140.8 to 0.0 kJ/mol. HCO*(16)+SX(258)=CH3O2*(22)+SX(62) 1.000000e+17 0.000 0.000
2092. SX(184) + SX(60) ⇔ CH3O2*(22) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -44.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.41
S298 (cal/mol*K) = -23.43
G298 (kcal/mol) = -14.43
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(60), SX(62); SX(184), CH3O2*(22); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -44.8 to 0.0 kJ/mol. SX(184)+SX(60)=CH3O2*(22)+SX(62) 2.000000e+17 0.000 0.000
2093. H*(10) + SX(736) ⇔ CH3O2*(22) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -26.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.82
S298 (cal/mol*K) = -11.66
G298 (kcal/mol) = -9.35
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(736), SX(62); H*(10), CH3O2*(22); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -26.8 to 0.0 kJ/mol. H*(10)+SX(736)=CH3O2*(22)+SX(62) 1.000000e+17 0.000 0.000
2094. CH3O2*(22) + SX(62) ⇔ H*(10) + SX(737) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -15.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.48
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = -4.84
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(737); CH3O2*(22), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -15.7 to 0.0 kJ/mol. CH3O2*(22)+SX(62)=H*(10)+SX(737) 1.000000e+17 0.000 0.000
2095. CH3O2*(22) + SX(62) ⇔ X(1) + SX(179) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 17.64
S298 (cal/mol*K) = -4.31
G298 (kcal/mol) = 18.92
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(179); SX(62), SX(179); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH3O2*(22)+SX(62)=X(1)+SX(179) 3.125000e+24 -0.475 28.011
2096. CH3O2*(22) + SX(62) ⇔ X(1) + SX(180) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.4+0.8+6.8+9.8
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(350.262,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 347.7 to 350.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 83.10
S298 (cal/mol*K) = -6.87
G298 (kcal/mol) = 85.15
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(180); SX(62), SX(180); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 347.7 to 350.3 kJ/mol to match endothermicity of reaction. CH3O2*(22)+SX(62)=X(1)+SX(180) 3.125000e+24 -0.475 83.715
2097. CH3O2*(22) + SX(62) ⇔ O*(11) + SX(365) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+13.1+14.2+14.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(60.3748,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 11.30
S298 (cal/mol*K) = -4.77
G298 (kcal/mol) = 12.72
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(365); CH3O2*(22), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH3O2*(22)+SX(62)=O*(11)+SX(365) 1.845000e+20 0.000 14.430
2098. CH3O2*(22) + SX(62) ⇔ O*(11) + SX(366) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+10.1+12.2+13.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(117.822,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 115.6 to 117.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.62
S298 (cal/mol*K) = -11.39
G298 (kcal/mol) = 31.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(366); CH3O2*(22), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 115.6 to 117.8 kJ/mol to match endothermicity of reaction. CH3O2*(22)+SX(62)=O*(11)+SX(366) 1.845000e+20 0.000 28.160
2099. CH3OH*(23) + SX(62) ⇔ OH*(12) + SX(595) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+9.4+10.6+11.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(69.0984,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 69.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.18
S298 (cal/mol*K) = -7.76
G298 (kcal/mol) = 19.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(595); CH3OH*(23), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 69.1 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(62)=OH*(12)+SX(595) 1.000000e+17 0.000 16.515
2100. CH3OH*(23) + SX(62) ⇔ OH*(12) + SX(596) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+4.1+7.1+8.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(170.175,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 170.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.39
S298 (cal/mol*K) = -11.06
G298 (kcal/mol) = 44.68
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(596); CH3OH*(23), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 170.2 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(62)=OH*(12)+SX(596) 1.000000e+17 0.000 40.673
2101. CH3OH*(23) + SX(62) ⇔ CH3O*(21) + SX(136) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+7.1+9.1+10.1
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(112.005,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 112.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.96
S298 (cal/mol*K) = -11.98
G298 (kcal/mol) = 30.53
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(136); CH3OH*(23), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 112.0 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(62)=CH3O*(21)+SX(136) 1.000000e+17 0.000 26.770
2102. CH3OH*(23) + SX(62) ⇔ CH3O*(21) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.1+5.5+8.0+9.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(144.486,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 144.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.03
S298 (cal/mol*K) = -11.37
G298 (kcal/mol) = 38.42
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(169); CH3OH*(23), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 144.5 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(62)=CH3O*(21)+SX(169) 1.000000e+17 0.000 34.533
2103. CH3OH*(23) + SX(62) ⇔ CH3X(35) + SX(161) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+7.5+9.3+10.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(105.785,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 105.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.80
S298 (cal/mol*K) = -1.72
G298 (kcal/mol) = 26.31
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(161); CH3OH*(23), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 105.8 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(62)=CH3X(35)+SX(161) 1.000000e+17 0.000 25.283
2104. CH3OH*(23) + SX(62) ⇔ CH3X(35) + SX(170) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.8-7.9-0.9+2.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(399.83,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 399.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.28
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = 97.98
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(170); CH3OH*(23), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 399.8 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(62)=CH3X(35)+SX(170) 1.000000e+17 0.000 95.562
2105. CH3OH*(23) + SX(62) ⇔ CH3OX(49) + SX(136) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+10.6+11.6+12.0
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(55.0519,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 55.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.28
S298 (cal/mol*K) = -11.76
G298 (kcal/mol) = 16.78
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(136); CH3OH*(23), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 55.1 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(62)=CH3OX(49)+SX(136) 3.000000e+17 0.000 13.158
2106. CH3OH*(23) + SX(62) ⇔ CH3OX(49) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+8.9+10.4+11.2
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(87.5321,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 87.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.35
S298 (cal/mol*K) = -11.15
G298 (kcal/mol) = 24.68
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(169); CH3OH*(23), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 87.5 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(62)=CH3OX(49)+SX(169) 3.000000e+17 0.000 20.921
2107. CH3OH*(23) + SX(62) ⇔ H*(10) + SX(365) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.4+10.8+11.4
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(77.7657,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 77.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.99
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = 20.42
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(365); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 77.8 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(62)=H*(10)+SX(365) 3.000000e+17 0.000 18.586
2108. CH3OH*(23) + SX(62) ⇔ H*(10) + SX(366) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+5.8+8.4+9.6
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(146.713,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 146.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.32
S298 (cal/mol*K) = -11.40
G298 (kcal/mol) = 38.71
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(366); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 146.7 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(62)=H*(10)+SX(366) 3.000000e+17 0.000 35.065
2109. CH3OH*(23) + SX(62) ⇔ H*(10) + SX(177) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+6.9+9.0+10.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(116.13,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 116.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.98
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = 30.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(177); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 116.1 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(62)=H*(10)+SX(177) 1.000000e+17 0.000 27.756
2110. CH3OH*(23) + SX(62) ⇔ H*(10) + SX(178) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.7-7.3-0.6+2.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(389.353,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 389.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.45
S298 (cal/mol*K) = -9.58
G298 (kcal/mol) = 96.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(178); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 389.4 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(62)=H*(10)+SX(178) 1.000000e+17 0.000 93.058
2111. H2X(53) + SX(62) ⇔ H*(10) + SX(136) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+10.9+11.7+12.1
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(45.9663,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 46.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.14
S298 (cal/mol*K) = -22.26
G298 (kcal/mol) = 16.77
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(136); H2X(53), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;H-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 46.0 kJ/mol to match endothermicity of reaction. H2X(53)+SX(62)=H*(10)+SX(136) 2.000000e+17 0.000 10.986
2112. H2X(53) + SX(62) ⇔ H*(10) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+9.2+10.6+11.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(78.4465,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;H-H] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 78.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.21
S298 (cal/mol*K) = -21.66
G298 (kcal/mol) = 24.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(169); H2X(53), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;H-H] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 78.4 kJ/mol to match endothermicity of reaction. H2X(53)+SX(62)=H*(10)+SX(169) 2.000000e+17 0.000 18.749
2113. COXX(63) + SX(62) ⇔ HCOO*(17) + SX(293) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.04
S298 (cal/mol*K) = -11.82
G298 (kcal/mol) = 6.56
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(293); COXX(63), HCOO*(17); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COXX(63)+SX(62)=HCOO*(17)+SX(293) 4.070000e+24 -0.274 52.199
2114. COXX(63) + SX(62) ⇔ CH3O*(21) + SX(280) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 41.84
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = 43.78
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(280); COXX(63), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COXX(63)+SX(62)=CH3O*(21)+SX(280) 4.070000e+24 -0.274 52.199
2115. COXX(63) + SX(62) ⇔ CH3X(35) + SX(282) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+12.0+14.6+15.9
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(149.546,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW Ea raised from 147.0 to 149.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.12
S298 (cal/mol*K) = 1.47
G298 (kcal/mol) = 34.68
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(282); COXX(63), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW ! Ea raised from 147.0 to 149.5 kJ/mol to match endothermicity of reaction. COXX(63)+SX(62)=CH3X(35)+SX(282) 1.405000e+24 -0.101 35.742
2116. COXX(63) + SX(62) ⇔ CHOX2(64) + SX(59) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.86
S298 (cal/mol*K) = -7.19
G298 (kcal/mol) = 22.00
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(59); COXX(63), CHOX2(64); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(62)=CHOX2(64)+SX(59) 4.215000e+24 -0.101 22.156
2117. COXX(63) + SX(62) ⇔ HCO*(16) + SX(294) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.03
S298 (cal/mol*K) = -2.60
G298 (kcal/mol) = 20.80
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(294); COXX(63), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW COXX(63)+SX(62)=HCO*(16)+SX(294) 1.405000e+24 -0.101 22.156
2118. COXX(63) + SX(62) ⇔ CHOX2(64) + SX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+11.3+14.1+15.6
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(163.032,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW Ea raised from 158.2 to 163.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.80
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = 37.33
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(60); COXX(63), CHOX2(64); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 158.2 to 163.0 kJ/mol to match endothermicity of reaction. COXX(63)+SX(62)=CHOX2(64)+SX(60) 1.405000e+24 -0.101 38.966
2119. COXX(63) + SX(62) ⇔ H*(10) + SX(738) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 24.47
S298 (cal/mol*K) = -4.88
G298 (kcal/mol) = 25.92
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(738); COXX(63), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(62)=H*(10)+SX(738) 7.173922e+24 -0.188 37.177
2120. COXX(63) + SX(62) ⇔ H*(10) + SX(739) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 28.03
S298 (cal/mol*K) = -5.66
G298 (kcal/mol) = 29.72
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(739); COXX(63), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(62)=H*(10)+SX(739) 2.391307e+24 -0.188 37.177
2121. COXX(63) + SX(62) ⇔ X(1) + SX(268) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.2-6.1+2.2+6.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(482.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 479.8 to 482.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 114.68
S298 (cal/mol*K) = -2.50
G298 (kcal/mol) = 115.42
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(268); SX(62), SX(268); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 479.8 to 482.1 kJ/mol to match endothermicity of reaction. COXX(63)+SX(62)=X(1)+SX(268) 3.125000e+24 -0.475 115.226
2122. COXX(63) + SX(62) ⇔ X(1) + SX(269) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.0-0.5+5.9+9.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(374.992,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 373.5 to 375.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.28
S298 (cal/mol*K) = 20.12
G298 (kcal/mol) = 83.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(269); SX(62), SX(269); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 373.5 to 375.0 kJ/mol to match endothermicity of reaction. COXX(63)+SX(62)=X(1)+SX(269) 3.125000e+24 -0.475 89.625
2123. COXX(63) + SX(62) ⇔ O*(11) + SX(740) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.0+10.1+11.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(176.497,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 175.4 to 176.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.91
S298 (cal/mol*K) = 15.35
G298 (kcal/mol) = 37.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(740); COXX(63), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 175.4 to 176.5 kJ/mol to match endothermicity of reaction. COXX(63)+SX(62)=O*(11)+SX(740) 1.845000e+20 0.000 42.184
2124. COXX(63) + SX(62) ⇔ O*(11) + SX(741) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.8-10.8-1.8+2.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(517.792,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 514.9 to 517.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 123.06
S298 (cal/mol*K) = -26.92
G298 (kcal/mol) = 131.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(741); COXX(63), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 514.9 to 517.8 kJ/mol to match endothermicity of reaction. COXX(63)+SX(62)=O*(11)+SX(741) 1.845000e+20 0.000 123.755
2125. COXX(63) + SX(62) ⇔ CX(33) + SX(742) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.8+0.7+5.9+8.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(297.714,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 293.8 to 297.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.21
S298 (cal/mol*K) = 9.38
G298 (kcal/mol) = 67.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(742); COXX(63), CX(33); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 293.8 to 297.7 kJ/mol to match endothermicity of reaction. COXX(63)+SX(62)=CX(33)+SX(742) 1.845000e+20 0.000 71.155
2126. COXX(63) + SX(62) ⇔ CX(33) + SX(743) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.5-13.6-3.6+1.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(571.803,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 568.7 to 571.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 135.93
S298 (cal/mol*K) = 6.79
G298 (kcal/mol) = 133.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(743); COXX(63), CX(33); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 568.7 to 571.8 kJ/mol to match endothermicity of reaction. COXX(63)+SX(62)=CX(33)+SX(743) 1.845000e+20 0.000 136.664
2127. SX(56) + SX(62) ⇔ X(1) + SX(311) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+6.2+10.4+12.5
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(246.133,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 244.7 to 246.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.48
S298 (cal/mol*K) = 20.03
G298 (kcal/mol) = 52.51
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(311); SX(62), SX(311); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 244.7 to 246.1 kJ/mol to match endothermicity of reaction. SX(56)+SX(62)=X(1)+SX(311) 3.125000e+24 -0.475 58.827
2128. SX(56) + SX(62) ⇔ X(1) + SX(313) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.0+2.0+7.6+10.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(327.28,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 325.8 to 327.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.87
S298 (cal/mol*K) = 17.42
G298 (kcal/mol) = 72.68
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(313); SX(62), SX(313); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 325.8 to 327.3 kJ/mol to match endothermicity of reaction. SX(56)+SX(62)=X(1)+SX(313) 3.125000e+24 -0.475 78.222
2129. SX(56) + SX(62) ⇔ X(1) + SX(312) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.0+2.0+7.6+10.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(327.28,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 325.8 to 327.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.87
S298 (cal/mol*K) = 17.42
G298 (kcal/mol) = 72.68
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(312); SX(62), SX(312); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 325.8 to 327.3 kJ/mol to match endothermicity of reaction. SX(56)+SX(62)=X(1)+SX(312) 3.125000e+24 -0.475 78.222
2130. SX(56) + SX(62) ⇔ X(1) + SX(314) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.4-12.3-1.9+3.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(599.702,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 143.33
S298 (cal/mol*K) = 13.71
G298 (kcal/mol) = 139.25
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(314); SX(62), SX(314); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW SX(56)+SX(62)=X(1)+SX(314) 3.125000e+24 -0.475 143.332
2131. SX(56) + SX(62) ⇔ O*(11) + SX(744) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.0+5.1+8.8+10.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(213.419,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 51.01
S298 (cal/mol*K) = 5.90
G298 (kcal/mol) = 49.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(744); SX(56), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(56)+SX(62)=O*(11)+SX(744) 1.845000e+20 0.000 51.008
2132. SX(56) + SX(62) ⇔ O*(11) + SX(745) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.1-2.9+3.5+6.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(367.58,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 87.85
S298 (cal/mol*K) = 9.19
G298 (kcal/mol) = 85.12
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(745); SX(56), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(56)+SX(62)=O*(11)+SX(745) 1.845000e+20 0.000 87.854
2133. SX(56) + SX(62) ⇔ CHOX2(64) + SX(161) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.1-0.9+4.8+7.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(329.318,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 328.3 to 329.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.46
S298 (cal/mol*K) = 6.92
G298 (kcal/mol) = 76.40
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(161); SX(56), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 328.3 to 329.3 kJ/mol to match endothermicity of reaction. SX(56)+SX(62)=CHOX2(64)+SX(161) 1.845000e+20 0.000 78.709
2134. SX(56) + SX(62) ⇔ CHOX2(64) + SX(170) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.9-16.3-5.4-0.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(623.363,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 623.2 to 623.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 148.94
S298 (cal/mol*K) = 2.94
G298 (kcal/mol) = 148.07
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(170); SX(56), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 623.2 to 623.4 kJ/mol to match endothermicity of reaction. SX(56)+SX(62)=CHOX2(64)+SX(170) 1.845000e+20 0.000 148.987
2135. SX(56) + SX(62) ⇔ CH2OX(57) + SX(742) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.1-1.9+4.2+7.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(347.888,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 346.4 to 347.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.78
S298 (cal/mol*K) = 12.08
G298 (kcal/mol) = 79.18
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(742); SX(56), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 346.4 to 347.9 kJ/mol to match endothermicity of reaction. SX(56)+SX(62)=CH2OX(57)+SX(742) 1.845000e+20 0.000 83.147
2136. SX(56) + SX(62) ⇔ CH2OX(57) + SX(743) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.7-16.2-5.4+0.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(621.978,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 621.3 to 622.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 148.50
S298 (cal/mol*K) = 9.49
G298 (kcal/mol) = 145.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(743); SX(56), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 621.3 to 622.0 kJ/mol to match endothermicity of reaction. SX(56)+SX(62)=CH2OX(57)+SX(743) 1.845000e+20 0.000 148.656
2137. SX(56) + SX(62) ⇔ HOCOXX(65) + SX(136) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0+1.1+6.2+8.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(289.59,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 69.21
S298 (cal/mol*K) = 0.81
G298 (kcal/mol) = 68.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(136); SX(56), HOCOXX(65); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW SX(56)+SX(62)=HOCOXX(65)+SX(136) 1.845000e+20 0.000 69.214
2138. SX(56) + SX(62) ⇔ HOCOXX(65) + SX(169) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.5-0.6+5.0+7.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(323.36,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 77.28
S298 (cal/mol*K) = 1.41
G298 (kcal/mol) = 76.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(169); SX(56), HOCOXX(65); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW SX(56)+SX(62)=HOCOXX(65)+SX(169) 1.845000e+20 0.000 77.285
2140. CHOX2(64) + SX(62) ⇔ CH3O*(21) + SX(342) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 23.30
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = 25.88
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(342); CHOX2(64), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(62)=CH3O*(21)+SX(342) 4.070000e+24 -0.274 52.199
2141. CHOX2(64) + SX(62) ⇔ CH3X(35) + SX(344) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -36.79
S298 (cal/mol*K) = -2.84
G298 (kcal/mol) = -35.94
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(344); CHOX2(64), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(62)=CH3X(35)+SX(344) 1.405000e+24 -0.101 22.156
2142. CHOX2(64) + SX(62) ⇔ CH2OX2(55) + SX(59) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.25
S298 (cal/mol*K) = -6.74
G298 (kcal/mol) = 3.26
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(59); CHOX2(64), CH2OX2(55); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(62)=CH2OX2(55)+SX(59) 4.215000e+24 -0.101 22.156
2144. CHOX2(64) + SX(62) ⇔ CH2OX2(55) + SX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.20
S298 (cal/mol*K) = 2.02
G298 (kcal/mol) = 18.60
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(60); CHOX2(64), CH2OX2(55); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(62)=CH2OX2(55)+SX(60) 1.405000e+24 -0.101 22.156
2145. CHOX2(64) + SX(62) ⇔ H*(10) + SX(746) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.05
S298 (cal/mol*K) = -5.53
G298 (kcal/mol) = 6.70
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(746); CHOX2(64), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(62)=H*(10)+SX(746) 7.173922e+24 -0.188 37.177
2146. CHOX2(64) + SX(62) ⇔ H*(10) + SX(747) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 7.70
S298 (cal/mol*K) = -6.29
G298 (kcal/mol) = 9.58
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(747); CHOX2(64), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(62)=H*(10)+SX(747) 2.391307e+24 -0.188 37.177
2147. CHOX2(64) + SX(62) ⇔ X(1) + SX(334) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.6+6.7+10.7+12.7
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(237.33,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 56.72
S298 (cal/mol*K) = 7.06
G298 (kcal/mol) = 54.62
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(334); SX(62), SX(334); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CHOX2(64)+SX(62)=X(1)+SX(334) 3.125000e+24 -0.475 56.723
2148. CHOX2(64) + SX(62) ⇔ X(1) + SX(335) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-4.0+3.6+7.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(440.814,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 105.36
S298 (cal/mol*K) = 10.37
G298 (kcal/mol) = 102.27
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(335); SX(62), SX(335); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CHOX2(64)+SX(62)=X(1)+SX(335) 3.125000e+24 -0.475 105.357
2149. CHOX2(64) + SX(62) ⇔ O*(11) + SX(748) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+11.3+13.0+13.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(94.2721,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 22.53
S298 (cal/mol*K) = 0.69
G298 (kcal/mol) = 22.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(748); CHOX2(64), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+SX(62)=O*(11)+SX(748) 1.845000e+20 0.000 22.532
2150. CHOX2(64) + SX(62) ⇔ O*(11) + SX(749) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.9+1.7+6.5+9.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(279.109,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 66.71
S298 (cal/mol*K) = 5.84
G298 (kcal/mol) = 64.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(749); CHOX2(64), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+SX(62)=O*(11)+SX(749) 1.845000e+20 0.000 66.709
2151. CHOX2(64) + SX(62) ⇔ CHX(34) + SX(742) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+10.5+12.4+13.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(111.041,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 26.54
S298 (cal/mol*K) = 6.19
G298 (kcal/mol) = 24.69
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(742); CHOX2(64), CHX(34); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+SX(62)=CHX(34)+SX(742) 1.845000e+20 0.000 26.539
2152. CHOX2(64) + SX(62) ⇔ CHX(34) + SX(743) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.1-3.9+2.8+6.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(386.002,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 92.26
S298 (cal/mol*K) = 3.61
G298 (kcal/mol) = 91.18
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(743); CHOX2(64), CHX(34); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+SX(62)=CHX(34)+SX(743) 1.845000e+20 0.000 92.257
2153. CHOX2(64) + SX(62) ⇔ COXX(63) + SX(136) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+14.4+15.0+15.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(36.6284,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -2.22
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = -1.06
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(136); CHOX2(64), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+SX(62)=COXX(63)+SX(136) 1.845000e+20 0.000 8.754
2154. CHOX2(64) + SX(62) ⇔ COXX(63) + SX(169) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.6+14.5+14.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(50.8118,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.85
S298 (cal/mol*K) = -3.27
G298 (kcal/mol) = 6.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(169); CHOX2(64), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+SX(62)=COXX(63)+SX(169) 1.845000e+20 0.000 12.144
2155. CH3OX(49) + SX(62) ⇔ HCOO*(17) + SX(370) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -17.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.58
S298 (cal/mol*K) = -4.32
G298 (kcal/mol) = -7.29
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(370); CH3OX(49), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -17.9 to 0.0 kJ/mol. CH3OX(49)+SX(62)=HCOO*(17)+SX(370) 1.000000e+17 0.000 0.000
2156. CH3O*(21) + SX(227) ⇔ CH3OX(49) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -48.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -23.24
S298 (cal/mol*K) = 0.48
G298 (kcal/mol) = -23.38
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), SX(62); CH3O*(21), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -48.6 to 0.0 kJ/mol. CH3O*(21)+SX(227)=CH3OX(49)+SX(62) 1.000000e+17 0.000 0.000
2157. CH3X(35) + SX(229) ⇔ CH3OX(49) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -43.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -20.89
S298 (cal/mol*K) = -25.07
G298 (kcal/mol) = -13.42
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(229), SX(62); CH3X(35), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -43.7 to 0.0 kJ/mol. CH3X(35)+SX(229)=CH3OX(49)+SX(62) 1.000000e+17 0.000 0.000
2158. CH3OH*(23) + SX(59) ⇔ CH3OX(49) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -9.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.36
S298 (cal/mol*K) = -0.70
G298 (kcal/mol) = -4.15
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(59), SX(62); CH3OH*(23), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -9.1 to 0.0 kJ/mol. CH3OH*(23)+SX(59)=CH3OX(49)+SX(62) 3.000000e+17 0.000 0.000
2159. HCO*(16) + SX(256) ⇔ CH3OX(49) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -22.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.75
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -9.85
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(256), SX(62); HCO*(16), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -22.5 to 0.0 kJ/mol. HCO*(16)+SX(256)=CH3OX(49)+SX(62) 1.000000e+17 0.000 0.000
2160. CH3OH*(23) + SX(60) ⇔ CH3OX(49) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -46.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.30
S298 (cal/mol*K) = -9.45
G298 (kcal/mol) = -19.49
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(60), SX(62); CH3OH*(23), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -46.7 to 0.0 kJ/mol. CH3OH*(23)+SX(60)=CH3OX(49)+SX(62) 3.000000e+17 0.000 0.000
2161. H*(10) + SX(750) ⇔ CH3OX(49) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -17.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.45
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = -7.23
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(750), SX(62); H*(10), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -17.7 to 0.0 kJ/mol. H*(10)+SX(750)=CH3OX(49)+SX(62) 1.000000e+17 0.000 0.000
2162. H*(10) + SX(521) ⇔ CH3OX(49) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -15.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.43
S298 (cal/mol*K) = -2.60
G298 (kcal/mol) = -6.65
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(521), SX(62); H*(10), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -15.5 to 0.0 kJ/mol. H*(10)+SX(521)=CH3OX(49)+SX(62) 1.000000e+17 0.000 0.000
2163. CH3OX(49) + SX(62) ⇔ X(1) + SX(365) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 18.90
S298 (cal/mol*K) = 6.04
G298 (kcal/mol) = 17.09
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(49), SX(365); SX(62), SX(365); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH3OX(49)+SX(62)=X(1)+SX(365) 3.125000e+24 -0.475 28.011
2164. CH3OX(49) + SX(62) ⇔ X(1) + SX(366) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+11.4+13.9+15.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(147.363,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 35.22
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = 35.39
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(49), SX(366); SX(62), SX(366); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH3OX(49)+SX(62)=X(1)+SX(366) 3.125000e+24 -0.475 35.221
2165. CH3OX(49) + SX(62) ⇔ CH2X(36) + SX(161) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+6.2+9.5+11.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(193.242,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 46.19
S298 (cal/mol*K) = 1.07
G298 (kcal/mol) = 45.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(161); CH3OX(49), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH3OX(49)+SX(62)=CH2X(36)+SX(161) 1.845000e+20 0.000 46.186
2166. CH3OX(49) + SX(62) ⇔ CH2X(36) + SX(170) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.7-9.2-0.7+3.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(488.138,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 116.67
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = 117.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(170); CH3OX(49), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH3OX(49)+SX(62)=CH2X(36)+SX(170) 1.845000e+20 0.000 116.668
2167. CH3OX(49) + SX(62) ⇔ CH2OX(57) + SX(136) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.7+10.7+12.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(169.022,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 168.6 to 169.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.30
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = 40.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(136); CH3OX(49), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 168.6 to 169.0 kJ/mol to match endothermicity of reaction. CH3OX(49)+SX(62)=CH2OX(57)+SX(136) 3.690000e+20 0.000 40.397
2168. CH3OX(49) + SX(62) ⇔ CH2OX(57) + SX(169) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.6+6.0+9.5+11.3
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(202.385,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 48.37
S298 (cal/mol*K) = -1.62
G298 (kcal/mol) = 48.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(169); CH3OX(49), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH3OX(49)+SX(62)=CH2OX(57)+SX(169) 3.690000e+20 0.000 48.371
2169. CH2OX2(55) + SX(62) ⇔ X(1) + SX(382) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 1.86
S298 (cal/mol*K) = 11.20
G298 (kcal/mol) = -1.47
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(382); SX(62), SX(382); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2OX2(55)+SX(62)=X(1)+SX(382) 3.125000e+24 -0.475 28.011
2170. CH2OX2(55) + SX(62) ⇔ X(1) + SX(384) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 15.63
S298 (cal/mol*K) = 3.86
G298 (kcal/mol) = 14.48
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(384); SX(62), SX(384); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2OX2(55)+SX(62)=X(1)+SX(384) 3.125000e+24 -0.475 28.011
2171. CH2OX2(55) + SX(62) ⇔ X(1) + SX(383) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -2.50
S298 (cal/mol*K) = 2.43
G298 (kcal/mol) = -3.22
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(383); SX(62), SX(383); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2OX2(55)+SX(62)=X(1)+SX(383) 3.125000e+24 -0.475 28.011
2172. CH2OX2(55) + SX(62) ⇔ X(1) + SX(385) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.9+1.0+7.0+9.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(345.612,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 82.60
S298 (cal/mol*K) = 4.68
G298 (kcal/mol) = 81.21
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(385); SX(62), SX(385); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2OX2(55)+SX(62)=X(1)+SX(385) 3.125000e+24 -0.475 82.603
2173. CH2OX2(55) + SX(62) ⇔ O*(11) + SX(751) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+13.5+14.4+14.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(53.4403,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.35
S298 (cal/mol*K) = 6.32
G298 (kcal/mol) = 5.47
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(751); CH2OX2(55), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+SX(62)=O*(11)+SX(751) 1.845000e+20 0.000 12.773
2174. CH2OX2(55) + SX(62) ⇔ O*(11) + SX(752) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+13.5+14.4+14.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(53.6769,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.48
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 6.72
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(752); CH2OX2(55), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+SX(62)=O*(11)+SX(752) 1.845000e+20 0.000 12.829
2175. CH2OX2(55) + SX(62) ⇔ CH2X(36) + SX(742) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+10.5+12.4+13.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(111.263,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 26.59
S298 (cal/mol*K) = 4.13
G298 (kcal/mol) = 25.36
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(742); CH2OX2(55), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+SX(62)=CH2X(36)+SX(742) 1.845000e+20 0.000 26.592
2176. CH2OX2(55) + SX(62) ⇔ CH2X(36) + SX(743) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.1-3.9+2.8+6.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(386.225,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 92.31
S298 (cal/mol*K) = 1.55
G298 (kcal/mol) = 91.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(743); CH2OX2(55), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+SX(62)=CH2X(36)+SX(743) 1.845000e+20 0.000 92.310
2177. CH2OX2(55) + SX(62) ⇔ CHOX2(64) + SX(136) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+12.9+14.2+14.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(69.3203,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 16.39
S298 (cal/mol*K) = -4.32
G298 (kcal/mol) = 17.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(136); CH2OX2(55), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+SX(62)=CHOX2(64)+SX(136) 3.690000e+20 0.000 16.568
2178. CH2OX2(55) + SX(62) ⇔ CHOX2(64) + SX(169) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+11.2+13.0+13.9
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(102.333,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 24.46
S298 (cal/mol*K) = -3.72
G298 (kcal/mol) = 25.57
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(169); CH2OX2(55), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+SX(62)=CHOX2(64)+SX(169) 3.690000e+20 0.000 24.458
2179. SX(387) + SX(62) ⇔ X(1) + SX(413) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+12.4+14.5+15.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(127.805,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 124.9 to 127.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.84
S298 (cal/mol*K) = 2.53
G298 (kcal/mol) = 29.09
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(413); SX(62), SX(413); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 124.9 to 127.8 kJ/mol to match endothermicity of reaction. SX(387)+SX(62)=X(1)+SX(413) 3.125000e+24 -0.475 30.546
2180. SX(387) + SX(62) ⇔ X(1) + SX(415) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+12.9+14.8+15.8
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(119.071,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 117.2 to 119.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.45
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = 27.97
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(415); SX(62), SX(415); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 117.2 to 119.1 kJ/mol to match endothermicity of reaction. SX(387)+SX(62)=X(1)+SX(415) 3.125000e+24 -0.475 28.459
2181. SX(387) + SX(62) ⇔ X(1) + SX(414) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 13.51
S298 (cal/mol*K) = -1.13
G298 (kcal/mol) = 13.85
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(414); SX(62), SX(414); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(387)+SX(62)=X(1)+SX(414) 3.125000e+24 -0.475 28.011
2182. SX(387) + SX(62) ⇔ X(1) + SX(416) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.6+1.7+7.4+10.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(332.866,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 330.4 to 332.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.98
S298 (cal/mol*K) = -0.68
G298 (kcal/mol) = 79.18
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(416); SX(62), SX(416); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 330.4 to 332.9 kJ/mol to match endothermicity of reaction. SX(387)+SX(62)=X(1)+SX(416) 3.125000e+24 -0.475 79.557
2183. SX(387) + SX(62) ⇔ O*(11) + SX(753) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(40.8343,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.18
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = 1.17
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(753); SX(387), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(387)+SX(62)=O*(11)+SX(753) 1.845000e+20 0.000 9.760
2184. SX(387) + SX(62) ⇔ O*(11) + SX(754) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+11.0+12.8+13.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(100.427,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 98.3 to 100.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.50
S298 (cal/mol*K) = -5.20
G298 (kcal/mol) = 25.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(754); SX(387), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 98.3 to 100.4 kJ/mol to match endothermicity of reaction. SX(387)+SX(62)=O*(11)+SX(754) 1.845000e+20 0.000 24.003
2185. SX(387) + SX(62) ⇔ CO*(14) + SX(382) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.6+14.5+14.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(50.8271,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.86
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = 6.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(382); SX(387), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(387)+SX(62)=CO*(14)+SX(382) 1.845000e+20 0.000 12.148
2186. SX(387) + SX(62) ⇔ CO*(14) + SX(384) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+11.9+13.3+14.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(83.7416,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 82.1 to 83.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.63
S298 (cal/mol*K) = -8.32
G298 (kcal/mol) = 22.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(384); SX(387), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 82.1 to 83.7 kJ/mol to match endothermicity of reaction. SX(387)+SX(62)=CO*(14)+SX(384) 1.845000e+20 0.000 20.015
2187. SX(62) + SX(421) ⇔ X(1) + SX(463) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 25.83
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = 26.33
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(421), SX(463); SX(62), SX(463); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW SX(62)+SX(421)=X(1)+SX(463) 6.250000e+24 -0.475 28.011
2188. SX(62) + SX(421) ⇔ X(1) + SX(464) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 23.44
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = 24.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(421), SX(464); SX(62), SX(464); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW SX(62)+SX(421)=X(1)+SX(464) 6.250000e+24 -0.475 28.011
2189. SX(62) + SX(421) ⇔ CO*(14) + SX(753) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+13.8+14.8+15.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(52.0554,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.56
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 8.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(421), SX(753); SX(62), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW SX(62)+SX(421)=CO*(14)+SX(753) 3.690000e+20 0.000 12.442
2190. SX(62) + SX(421) ⇔ CO*(14) + SX(754) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+9.8+12.0+13.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(129.747,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 125.0 to 129.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.88
S298 (cal/mol*K) = -6.95
G298 (kcal/mol) = 31.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(421), SX(754); SX(62), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 125.0 to 129.7 kJ/mol to match endothermicity of reaction. SX(62)+SX(421)=CO*(14)+SX(754) 3.690000e+20 0.000 31.010
2191. SX(213) + SX(62) ⇔ HCOO*(17) + SX(518) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -7.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -3.47
S298 (cal/mol*K) = -7.18
G298 (kcal/mol) = -1.33
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(518); SX(213), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -7.3 to 0.0 kJ/mol. SX(213)+SX(62)=HCOO*(17)+SX(518) 1.000000e+17 0.000 0.000
2192. CH3O*(21) + SX(510) ⇔ SX(213) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -74.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -35.61
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = -35.87
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(510), SX(62); CH3O*(21), SX(213); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -74.5 to 0.0 kJ/mol. CH3O*(21)+SX(510)=SX(213)+SX(62) 1.000000e+17 0.000 0.000
2193. CH3X(35) + SX(513) ⇔ SX(213) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -39.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.63
S298 (cal/mol*K) = -8.67
G298 (kcal/mol) = -16.04
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(513), SX(62); CH3X(35), SX(213); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -39.0 to 0.0 kJ/mol. CH3X(35)+SX(513)=SX(213)+SX(62) 1.000000e+17 0.000 0.000
2194. SX(59) + SX(227) ⇔ SX(213) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -22.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.91
S298 (cal/mol*K) = 4.21
G298 (kcal/mol) = -12.17
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), SX(62); SX(59), SX(213); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -22.8 to 0.0 kJ/mol. SX(59)+SX(227)=SX(213)+SX(62) 1.000000e+17 0.000 0.000
2195. HCO*(16) + SX(521) ⇔ SX(213) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -6.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.98
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -2.43
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(521), SX(62); HCO*(16), SX(213); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -6.2 to 0.0 kJ/mol. HCO*(16)+SX(521)=SX(213)+SX(62) 1.000000e+17 0.000 0.000
2196. SX(60) + SX(227) ⇔ SX(213) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -60.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -28.85
S298 (cal/mol*K) = -4.54
G298 (kcal/mol) = -27.50
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), SX(62); SX(60), SX(213); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -60.4 to 0.0 kJ/mol. SX(60)+SX(227)=SX(213)+SX(62) 1.000000e+17 0.000 0.000
2197. H*(10) + SX(755) ⇔ SX(213) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -38.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.54
S298 (cal/mol*K) = 0.58
G298 (kcal/mol) = -18.71
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(755), SX(62); H*(10), SX(213); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -38.8 to 0.0 kJ/mol. H*(10)+SX(755)=SX(213)+SX(62) 1.000000e+17 0.000 0.000
2198. H*(10) + SX(756) ⇔ SX(213) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -40.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.18
S298 (cal/mol*K) = 1.11
G298 (kcal/mol) = -19.51
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(756), SX(62); H*(10), SX(213); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -40.1 to 0.0 kJ/mol. H*(10)+SX(756)=SX(213)+SX(62) 1.000000e+17 0.000 0.000
2199. SX(213) + SX(62) ⇔ X(1) + SX(501) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+12.4+14.5+15.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(127.802,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 124.9 to 127.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.84
S298 (cal/mol*K) = 2.53
G298 (kcal/mol) = 29.09
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(213), SX(501); SX(62), SX(501); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 124.9 to 127.8 kJ/mol to match endothermicity of reaction. SX(213)+SX(62)=X(1)+SX(501) 3.125000e+24 -0.475 30.545
2200. SX(213) + SX(62) ⇔ X(1) + SX(502) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+12.9+14.8+15.8
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(119.068,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 117.2 to 119.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.45
S298 (cal/mol*K) = -1.75
G298 (kcal/mol) = 27.97
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(213), SX(502); SX(62), SX(502); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 117.2 to 119.1 kJ/mol to match endothermicity of reaction. SX(213)+SX(62)=X(1)+SX(502) 3.125000e+24 -0.475 28.458
2201. SX(213) + SX(62) ⇔ CO*(14) + SX(365) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+13.2+14.2+14.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(58.4291,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.19
S298 (cal/mol*K) = -1.28
G298 (kcal/mol) = 10.57
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(365); SX(213), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(213)+SX(62)=CO*(14)+SX(365) 1.845000e+20 0.000 13.965
2202. SX(213) + SX(62) ⇔ CO*(14) + SX(366) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+10.4+12.4+13.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(112.291,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 110.9 to 112.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.51
S298 (cal/mol*K) = -7.89
G298 (kcal/mol) = 28.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(366); SX(213), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 110.9 to 112.3 kJ/mol to match endothermicity of reaction. SX(213)+SX(62)=CO*(14)+SX(366) 1.845000e+20 0.000 26.838
2203. SX(206) + SX(62) ⇔ HCOO*(17) + SX(568) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+12.3+12.5+12.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(13.7186,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from 5.4 to 13.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.58
S298 (cal/mol*K) = 12.54
G298 (kcal/mol) = -1.16
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(568); SX(206), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 5.4 to 13.7 kJ/mol to match endothermicity of reaction. SX(206)+SX(62)=HCOO*(17)+SX(568) 1.000000e+17 0.000 3.279
2204. CH3O*(21) + SX(560) ⇔ SX(206) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -76.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -36.54
S298 (cal/mol*K) = -6.03
G298 (kcal/mol) = -34.74
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(560), SX(62); CH3O*(21), SX(206); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -76.4 to 0.0 kJ/mol. CH3O*(21)+SX(560)=SX(206)+SX(62) 2.000000e+17 0.000 0.000
2205. CH3X(35) + SX(563) ⇔ SX(206) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -37.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.91
S298 (cal/mol*K) = -14.36
G298 (kcal/mol) = -13.63
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(563), SX(62); CH3X(35), SX(206); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.5 to 0.0 kJ/mol. CH3X(35)+SX(563)=SX(206)+SX(62) 1.000000e+17 0.000 0.000
2206. SX(219) + SX(59) ⇔ SX(206) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -20.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.98
S298 (cal/mol*K) = -2.19
G298 (kcal/mol) = -9.32
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(59), SX(62); SX(219), SX(206); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -20.9 to 0.0 kJ/mol. SX(219)+SX(59)=SX(206)+SX(62) 2.000000e+17 0.000 0.000
2207. HCO*(16) + SX(570) ⇔ SX(206) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -8.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.07
S298 (cal/mol*K) = 0.39
G298 (kcal/mol) = -4.19
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(570), SX(62); HCO*(16), SX(206); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -8.5 to 0.0 kJ/mol. HCO*(16)+SX(570)=SX(206)+SX(62) 1.000000e+17 0.000 0.000
2208. SX(219) + SX(60) ⇔ SX(206) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -58.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -27.92
S298 (cal/mol*K) = -10.94
G298 (kcal/mol) = -24.66
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(60), SX(62); SX(219), SX(206); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -58.4 to 0.0 kJ/mol. SX(219)+SX(60)=SX(206)+SX(62) 2.000000e+17 0.000 0.000
2209. H*(10) + SX(757) ⇔ SX(206) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -33.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.90
S298 (cal/mol*K) = 2.77
G298 (kcal/mol) = -16.73
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(757), SX(62); H*(10), SX(206); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -33.3 to 0.0 kJ/mol. H*(10)+SX(757)=SX(206)+SX(62) 1.000000e+17 0.000 0.000
2210. H*(10) + SX(758) ⇔ SX(206) + SX(62) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -45.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.92
S298 (cal/mol*K) = 0.75
G298 (kcal/mol) = -22.15
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(758), SX(62); H*(10), SX(206); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -45.9 to 0.0 kJ/mol. H*(10)+SX(758)=SX(206)+SX(62) 1.000000e+17 0.000 0.000
2211. SX(206) + SX(62) ⇔ X(1) + SX(551) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.644,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 117.2 to 117.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.20
S298 (cal/mol*K) = 0.34
G298 (kcal/mol) = 27.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(206), SX(551); SX(62), SX(551); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 117.2 to 117.6 kJ/mol to match endothermicity of reaction. SX(206)+SX(62)=X(1)+SX(551) 3.125000e+24 -0.475 28.118
2212. SX(206) + SX(62) ⇔ X(1) + SX(552) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+12.6+14.7+15.7
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(123.815,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 119.4 to 123.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.54
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = 29.73
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(206), SX(552); SX(62), SX(552); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 119.4 to 123.8 kJ/mol to match endothermicity of reaction. SX(206)+SX(62)=X(1)+SX(552) 3.125000e+24 -0.475 29.593
2213. SX(206) + SX(62) ⇔ CO*(14) + SX(171) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+13.4+14.3+14.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(55.3896,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.46
S298 (cal/mol*K) = -3.07
G298 (kcal/mol) = 9.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(171); SX(206), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(206)+SX(62)=CO*(14)+SX(171) 1.845000e+20 0.000 13.238
2214. SX(206) + SX(62) ⇔ CO*(14) + SX(172) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.9+13.6+14.5+14.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(51.78,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.41
S298 (cal/mol*K) = -8.10
G298 (kcal/mol) = 8.82
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(172); SX(206), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(206)+SX(62)=CO*(14)+SX(172) 1.845000e+20 0.000 12.376
2215. CH4X(66) + SX(62) ⇔ CH3X(35) + SX(136) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+6.6+9.0+10.1
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(133.514,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 133.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.74
S298 (cal/mol*K) = -23.66
G298 (kcal/mol) = 38.79
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(136); CH4X(66), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 133.5 kJ/mol to match endothermicity of reaction. CH4X(66)+SX(62)=CH3X(35)+SX(136) 4.000000e+17 0.000 31.911
2216. CH4X(66) + SX(62) ⇔ CH3X(35) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+4.9+7.8+9.3
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(165.994,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 166.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.81
S298 (cal/mol*K) = -23.06
G298 (kcal/mol) = 46.69
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(169); CH4X(66), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 166.0 kJ/mol to match endothermicity of reaction. CH4X(66)+SX(62)=CH3X(35)+SX(169) 4.000000e+17 0.000 39.673
2217. CH4X(66) + SX(62) ⇔ H*(10) + SX(595) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+9.7+11.0+11.7
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(74.5383,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 74.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.67
S298 (cal/mol*K) = -24.77
G298 (kcal/mol) = 25.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(595); CH4X(66), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 74.5 kJ/mol to match endothermicity of reaction. CH4X(66)+SX(62)=H*(10)+SX(595) 4.000000e+17 0.000 17.815
2218. CH4X(66) + SX(62) ⇔ H*(10) + SX(596) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.7+4.4+7.5+9.0
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(175.615,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 175.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.88
S298 (cal/mol*K) = -28.07
G298 (kcal/mol) = 50.24
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(596); CH4X(66), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 175.6 kJ/mol to match endothermicity of reaction. CH4X(66)+SX(62)=H*(10)+SX(596) 4.000000e+17 0.000 41.973
2219. CH3X(35) + SX(62) ⇔ HCOO*(17) + C2H6X(599) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -51.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -24.36
S298 (cal/mol*K) = -0.23
G298 (kcal/mol) = -24.30
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), C2H6X(599); CH3X(35), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -51.0 to 0.0 kJ/mol. CH3X(35)+SX(62)=HCOO*(17)+C2H6X(599) 1.000000e+17 0.000 0.000
2221. CH3X(35) + SX(62) ⇔ CH4X(66) + SX(59) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -29.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.10
S298 (cal/mol*K) = 12.60
G298 (kcal/mol) = -17.86
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(59); CH3X(35), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -29.5 to 0.0 kJ/mol. CH3X(35)+SX(62)=CH4X(66)+SX(59) 3.000000e+17 0.000 0.000
2222. CH3X(35) + SX(62) ⇔ HCO*(16) + DMEX(253) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -2.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.00
S298 (cal/mol*K) = -2.15
G298 (kcal/mol) = -0.36
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), DMEX(253); CH3X(35), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -2.1 to 0.0 kJ/mol. CH3X(35)+SX(62)=HCO*(16)+DMEX(253) 1.000000e+17 0.000 0.000
2223. CH3X(35) + SX(62) ⇔ CH4X(66) + SX(60) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+12.2+12.4+12.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(16.0824,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from 8.0 to 16.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.84
S298 (cal/mol*K) = 21.36
G298 (kcal/mol) = -2.52
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(60); CH3X(35), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 8.0 to 16.1 kJ/mol to match endothermicity of reaction. CH3X(35)+SX(62)=CH4X(66)+SX(60) 1.000000e+17 0.000 3.844
2224. CH3X(35) + SX(62) ⇔ H*(10) + SX(759) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -23.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.33
S298 (cal/mol*K) = -3.98
G298 (kcal/mol) = -10.14
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(759); CH3X(35), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -23.7 to 0.0 kJ/mol. CH3X(35)+SX(62)=H*(10)+SX(759) 3.000000e+17 0.000 0.000
2225. CH3X(35) + SX(62) ⇔ H*(10) + SX(760) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -33.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.88
S298 (cal/mol*K) = -4.05
G298 (kcal/mol) = -14.67
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(760); CH3X(35), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -33.2 to 0.0 kJ/mol. CH3X(35)+SX(62)=H*(10)+SX(760) 1.000000e+17 0.000 0.000
2226. CH3X(35) + SX(62) ⇔ X(1) + SX(595) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -0.89
S298 (cal/mol*K) = -2.04
G298 (kcal/mol) = -0.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(35), SX(595); SX(62), SX(595); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH3X(35)+SX(62)=X(1)+SX(595) 3.125000e+24 -0.475 28.011
2227. CH3X(35) + SX(62) ⇔ X(1) + SX(596) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 23.32
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = 24.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(35), SX(596); SX(62), SX(596); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH3X(35)+SX(62)=X(1)+SX(596) 3.125000e+24 -0.475 28.011
2228. CH3X(35) + SX(62) ⇔ CH2X(36) + SX(136) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.9+9.3+11.8+13.0
SurfaceArrhenius(A=(5.535e+16,'m^2/(mol*s)'), n=0, Ea=(141.661,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 140.9 to 141.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.67
S298 (cal/mol*K) = -8.96
G298 (kcal/mol) = 36.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(136); CH3X(35), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 140.9 to 141.7 kJ/mol to match endothermicity of reaction. CH3X(35)+SX(62)=CH2X(36)+SX(136) 5.535000e+20 0.000 33.858
2229. CH3X(35) + SX(62) ⇔ CH2X(36) + SX(169) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+7.6+10.7+12.2
SurfaceArrhenius(A=(5.535e+16,'m^2/(mol*s)'), n=0, Ea=(174.635,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 41.74
S298 (cal/mol*K) = -8.36
G298 (kcal/mol) = 44.23
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(169); CH3X(35), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH3X(35)+SX(62)=CH2X(36)+SX(169) 5.535000e+20 0.000 41.739
2230. SX(62) + SX(440) ⇔ HCOO*(17) + SX(656) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.95
S298 (cal/mol*K) = -12.00
G298 (kcal/mol) = -14.37
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(656); SX(62), HCOO*(17); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW SX(62)+SX(440)=HCOO*(17)+SX(656) 4.070000e+24 -0.274 52.199
2231. SX(62) + SX(440) ⇔ CH3O*(21) + SX(639) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 21.13
S298 (cal/mol*K) = -5.70
G298 (kcal/mol) = 22.83
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(639); SX(62), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW SX(62)+SX(440)=CH3O*(21)+SX(639) 4.070000e+24 -0.274 52.199
2232. SX(62) + SX(440) ⇔ CH3X(35) + SX(642) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -38.11
S298 (cal/mol*K) = -0.59
G298 (kcal/mol) = -37.94
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(642); SX(62), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW SX(62)+SX(440)=CH3X(35)+SX(642) 1.405000e+24 -0.101 22.156
2233. SX(62) + SX(440) ⇔ SX(59) + SX(446) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.24
S298 (cal/mol*K) = -5.53
G298 (kcal/mol) = 0.41
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(446); SX(62), SX(59); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW SX(62)+SX(440)=SX(59)+SX(446) 4.215000e+24 -0.101 22.156
2234. SX(62) + SX(440) ⇔ HCO*(16) + SX(657) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -53.76
S298 (cal/mol*K) = -7.43
G298 (kcal/mol) = -51.55
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(657); SX(62), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW SX(62)+SX(440)=HCO*(16)+SX(657) 1.405000e+24 -0.101 22.156
2235. SX(62) + SX(440) ⇔ SX(60) + SX(446) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.70
S298 (cal/mol*K) = 3.23
G298 (kcal/mol) = 15.74
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(446); SX(62), SX(60); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW SX(62)+SX(440)=SX(60)+SX(446) 1.405000e+24 -0.101 22.156
2236. SX(62) + SX(440) ⇔ H*(10) + SX(761) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.06
S298 (cal/mol*K) = -5.41
G298 (kcal/mol) = 5.67
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(761); SX(62), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW SX(62)+SX(440)=H*(10)+SX(761) 7.173922e+24 -0.188 37.177
2237. SX(62) + SX(440) ⇔ H*(10) + SX(762) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.70
S298 (cal/mol*K) = -5.94
G298 (kcal/mol) = 6.47
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(762); SX(62), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW SX(62)+SX(440)=H*(10)+SX(762) 2.391307e+24 -0.188 37.177
2238. SX(62) + SX(440) ⇔ X(1) + SX(622) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 25.83
S298 (cal/mol*K) = -1.68
G298 (kcal/mol) = 26.33
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(622); SX(62), SX(622); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(62)+SX(440)=X(1)+SX(622) 3.125000e+24 -0.475 28.011
2239. SX(62) + SX(440) ⇔ X(1) + SX(624) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 23.44
S298 (cal/mol*K) = -7.11
G298 (kcal/mol) = 25.56
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(624); SX(62), SX(624); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW SX(62)+SX(440)=X(1)+SX(624) 3.125000e+24 -0.475 28.011
2240. SX(62) + SX(440) ⇔ X(1) + SX(623) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.0+6.5+10.6+12.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(240.994,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 237.7 to 241.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.81
S298 (cal/mol*K) = 7.64
G298 (kcal/mol) = 54.53
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(623); SX(62), SX(623); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 237.7 to 241.0 kJ/mol to match endothermicity of reaction. SX(62)+SX(440)=X(1)+SX(623) 3.125000e+24 -0.475 57.599
2241. SX(62) + SX(440) ⇔ X(1) + SX(625) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.2-4.1+3.5+7.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(444.015,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 441.2 to 444.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 105.44
S298 (cal/mol*K) = 10.94
G298 (kcal/mol) = 102.18
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(625); SX(62), SX(625); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 441.2 to 444.0 kJ/mol to match endothermicity of reaction. SX(62)+SX(440)=X(1)+SX(625) 3.125000e+24 -0.475 106.122
2242. SX(62) + SX(440) ⇔ O*(11) + SX(763) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+10.5+12.4+13.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(109.862,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 106.2 to 109.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.39
S298 (cal/mol*K) = 0.25
G298 (kcal/mol) = 25.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(763); SX(62), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 106.2 to 109.9 kJ/mol to match endothermicity of reaction. SX(62)+SX(440)=O*(11)+SX(763) 1.845000e+20 0.000 26.258
2243. SX(62) + SX(440) ⇔ O*(11) + SX(764) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.2+1.5+6.4+8.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(281.992,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 279.5 to 282.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.79
S298 (cal/mol*K) = 6.42
G298 (kcal/mol) = 64.88
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(764); SX(62), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 279.5 to 282.0 kJ/mol to match endothermicity of reaction. SX(62)+SX(440)=O*(11)+SX(764) 1.845000e+20 0.000 67.398
2244. SX(62) + SX(440) ⇔ SX(742) + SX(609) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+8.3+11.0+12.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(151.867,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 151.7 to 151.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.26
S298 (cal/mol*K) = 20.95
G298 (kcal/mol) = 30.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(609); SX(62), SX(742); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 151.7 to 151.9 kJ/mol to match endothermicity of reaction. SX(62)+SX(440)=SX(742)+SX(609) 1.845000e+20 0.000 36.297
2245. SX(62) + SX(440) ⇔ SX(743) + SX(609) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-6.0+1.4+5.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(426.662,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 101.97
S298 (cal/mol*K) = 18.37
G298 (kcal/mol) = 96.50
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(609); SX(62), SX(743); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(62)+SX(440)=SX(743)+SX(609) 1.845000e+20 0.000 101.975
2246. SX(62) + SX(440) ⇔ COXX(63) + SX(753) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.9+14.6+15.1+15.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(32.4785,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -4.58
S298 (cal/mol*K) = -1.47
G298 (kcal/mol) = -4.14
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(753); SX(62), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(62)+SX(440)=COXX(63)+SX(753) 1.845000e+20 0.000 7.763
2247. SX(62) + SX(440) ⇔ COXX(63) + SX(754) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+12.1+13.5+14.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(79.4124,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 78.4 to 79.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.74
S298 (cal/mol*K) = -3.33
G298 (kcal/mol) = 19.74
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(754); SX(62), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 78.4 to 79.4 kJ/mol to match endothermicity of reaction. SX(62)+SX(440)=COXX(63)+SX(754) 1.845000e+20 0.000 18.980
2248. SX(62) + SX(440) ⇔ CO*(14) + SX(765) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+13.5+14.5+14.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(52.0554,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.56
S298 (cal/mol*K) = -5.10
G298 (kcal/mol) = 8.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(765); SX(62), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(62)+SX(440)=CO*(14)+SX(765) 1.845000e+20 0.000 12.442
2249. SX(62) + SX(440) ⇔ CO*(14) + SX(766) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+9.6+11.8+12.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(128.324,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 125.0 to 128.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.88
S298 (cal/mol*K) = -11.11
G298 (kcal/mol) = 33.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(766); SX(62), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 125.0 to 128.3 kJ/mol to match endothermicity of reaction. SX(62)+SX(440)=CO*(14)+SX(766) 1.845000e+20 0.000 30.670
2250. SX(62) + SX(62) ⇔ HCOO*(17) + SX(595) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+12.3+12.5+12.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(13.0254,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 13.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.69
S298 (cal/mol*K) = -14.07
G298 (kcal/mol) = 6.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(595); SX(62), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 13.0 kJ/mol to match endothermicity of reaction. SX(62)+SX(62)=HCOO*(17)+SX(595) 1.000000e+17 0.000 3.113
2251. SX(62) + SX(62) ⇔ CH3O*(21) + SX(171) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+4.4+7.2+8.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(165.242,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 165.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.16
S298 (cal/mol*K) = -5.94
G298 (kcal/mol) = 40.93
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(171); SX(62), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 165.2 kJ/mol to match endothermicity of reaction. SX(62)+SX(62)=CH3O*(21)+SX(171) 1.000000e+17 0.000 39.494
2252. SX(62) + SX(62) ⇔ CH3X(35) + SX(173) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.5+6.8+8.8+9.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(119.53,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 119.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.99
S298 (cal/mol*K) = -2.99
G298 (kcal/mol) = 28.88
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(173); SX(62), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 119.5 kJ/mol to match endothermicity of reaction. SX(62)+SX(62)=CH3X(35)+SX(173) 1.000000e+17 0.000 28.568
2253. SX(62) + SX(62) ⇔ SX(59) + SX(136) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+9.7+11.0+11.6
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(72.4206,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 72.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.64
S298 (cal/mol*K) = -11.06
G298 (kcal/mol) = 20.94
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(136); SX(62), SX(59); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 72.4 kJ/mol to match endothermicity of reaction. SX(62)+SX(62)=SX(59)+SX(136) 3.000000e+17 0.000 17.309
2254. SX(62) + SX(62) ⇔ HCO*(16) + SX(177) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+7.2+9.1+10.1
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(111.976,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 112.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.54
S298 (cal/mol*K) = -4.51
G298 (kcal/mol) = 27.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(177); SX(62), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 112.0 kJ/mol to match endothermicity of reaction. SX(62)+SX(62)=HCO*(16)+SX(177) 1.000000e+17 0.000 26.763
2255. SX(62) + SX(62) ⇔ SX(60) + SX(136) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+5.2+7.8+9.1
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(149.596,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 149.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.58
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = 36.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(136); SX(62), SX(60); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 149.6 kJ/mol to match endothermicity of reaction. SX(62)+SX(62)=SX(60)+SX(136) 1.000000e+17 0.000 35.754
2256. SX(62) + SX(62) ⇔ H*(10) + SX(767) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+8.7+10.3+11.1
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(91.5104,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 91.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.18
S298 (cal/mol*K) = -6.04
G298 (kcal/mol) = 22.99
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(767); SX(62), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 91.5 kJ/mol to match endothermicity of reaction. SX(62)+SX(62)=H*(10)+SX(767) 3.000000e+17 0.000 21.872
2257. SX(62) + SX(62) ⇔ H*(10) + SX(768) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+8.2+9.8+10.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(91.3703,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 91.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.02
S298 (cal/mol*K) = -6.37
G298 (kcal/mol) = 22.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(768); SX(62), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 91.4 kJ/mol to match endothermicity of reaction. SX(62)+SX(62)=H*(10)+SX(768) 1.000000e+17 0.000 21.838
2258. SX(62) + SX(62) ⇔ HCOO*(17) + SX(596) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+7.0+9.0+10.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(114.102,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 114.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.90
S298 (cal/mol*K) = -17.37
G298 (kcal/mol) = 32.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(596); SX(62), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 114.1 kJ/mol to match endothermicity of reaction. SX(62)+SX(62)=HCOO*(17)+SX(596) 1.000000e+17 0.000 27.271
2259. SX(62) + SX(62) ⇔ CH3O*(21) + SX(172) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.5+4.8+7.5+8.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(157.506,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 157.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.11
S298 (cal/mol*K) = -10.97
G298 (kcal/mol) = 40.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(172); SX(62), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 157.5 kJ/mol to match endothermicity of reaction. SX(62)+SX(62)=CH3O*(21)+SX(172) 1.000000e+17 0.000 37.645
2260. SX(62) + SX(62) ⇔ CH3X(35) + SX(174) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.0-4.5+1.3+4.3
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(334.732,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-O] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 334.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.50
S298 (cal/mol*K) = -6.67
G298 (kcal/mol) = 81.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(174); SX(62), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-O] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 334.7 kJ/mol to match endothermicity of reaction. SX(62)+SX(62)=CH3X(35)+SX(174) 1.000000e+17 0.000 80.003
2261. SX(62) + SX(62) ⇔ SX(59) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+8.0+9.8+10.7
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(104.901,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 104.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.71
S298 (cal/mol*K) = -10.45
G298 (kcal/mol) = 28.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(169); SX(62), SX(59); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 104.9 kJ/mol to match endothermicity of reaction. SX(62)+SX(62)=SX(59)+SX(169) 3.000000e+17 0.000 25.072
2262. SX(62) + SX(62) ⇔ HCO*(16) + SX(178) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.2-7.1-0.4+2.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(385.199,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-O] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 385.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.01
S298 (cal/mol*K) = -5.69
G298 (kcal/mol) = 93.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(178); SX(62), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-O] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 385.2 kJ/mol to match endothermicity of reaction. SX(62)+SX(62)=HCO*(16)+SX(178) 1.000000e+17 0.000 92.065
2263. SX(62) + SX(62) ⇔ SX(60) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.0+3.5+6.7+8.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(182.076,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 182.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.65
S298 (cal/mol*K) = -1.70
G298 (kcal/mol) = 44.16
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(169); SX(62), SX(60); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 182.1 kJ/mol to match endothermicity of reaction. SX(62)+SX(62)=SX(60)+SX(169) 1.000000e+17 0.000 43.517
2264. SX(62) + SX(62) ⇔ H*(10) + SX(769) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+5.1+7.9+9.3
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(160.458,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 160.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.51
S298 (cal/mol*K) = -12.66
G298 (kcal/mol) = 41.28
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(769); SX(62), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 160.5 kJ/mol to match endothermicity of reaction. SX(62)+SX(62)=H*(10)+SX(769) 3.000000e+17 0.000 38.350
2265. SX(62) + SX(62) ⇔ H*(10) + SX(770) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+7.2+9.1+10.1
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(111.938,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 111.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.89
S298 (cal/mol*K) = -11.27
G298 (kcal/mol) = 29.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(770); SX(62), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 111.9 kJ/mol to match endothermicity of reaction. SX(62)+SX(62)=H*(10)+SX(770) 1.000000e+17 0.000 26.754
2266. SX(58) ⇔ O*(11) + C2H4OX(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.9-10.8-3.0+0.8
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(440.183,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 440.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 106.21
S298 (cal/mol*K) = 6.18
G298 (kcal/mol) = 104.37
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(58), O*(11); SX(58), C2H4OX(61); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 440.2 kJ/mol to match endothermicity of reaction. SX(58)=O*(11)+C2H4OX(61) 8.960000e+10 0.422 105.206
2267. SX(58) ⇔ SX(771) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4+4.5+7.1+8.5
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(150.802,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 36.04
S298 (cal/mol*K) = 20.90
G298 (kcal/mol) = 29.81
! Template reaction: Surface_Migration ! Flux pairs: SX(58), SX(771); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(58)=SX(771) 2.500000e+12 0.000 36.043
2268. X(1) + SX(58) ⇔ H*(10) + SX(294) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.3+5.1+9.3+11.3
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(238.478,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 0.0 to 238.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.36
S298 (cal/mol*K) = 2.53
G298 (kcal/mol) = 56.61
! Template reaction: Surface_Dissociation ! Flux pairs: SX(58), SX(294); SX(58), H*(10); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 238.5 kJ/mol to match endothermicity of reaction. X(1)+SX(58)=H*(10)+SX(294) 3.710000e+21 0.000 56.998
2269. CO2(4) + SX(58) ⇔ SX(772) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(243.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 241.0 to 243.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.61
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = 60.84
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(772); SX(58), SX(772); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 241.0 to 243.4 kJ/mol to match endothermicity of reaction. CO2(4)+SX(58)=SX(772) 1.000e-01 0.000 58.173 STICK
2270. CO2(4) + SX(58) ⇔ SX(773) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(282.006,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 279.4 to 282.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.79
S298 (cal/mol*K) = -15.22
G298 (kcal/mol) = 71.33
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(773); SX(58), SX(773); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 279.4 to 282.0 kJ/mol to match endothermicity of reaction. CO2(4)+SX(58)=SX(773) 1.000e-01 0.000 67.401 STICK
2271. CO2(4) + SX(58) ⇔ SX(774) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(320.803,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 318.0 to 320.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 76.01
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = 79.13
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(774); SX(58), SX(774); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 318.0 to 320.8 kJ/mol to match endothermicity of reaction. CO2(4)+SX(58)=SX(774) 1.000e-01 0.000 76.674 STICK
2272. CO2(4) + SX(58) ⇔ SX(775) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(534.713,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 533.5 to 534.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 127.51
S298 (cal/mol*K) = -15.30
G298 (kcal/mol) = 132.07
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(775); SX(58), SX(775); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 533.5 to 534.7 kJ/mol to match endothermicity of reaction. CO2(4)+SX(58)=SX(775) 1.000e-01 0.000 127.800 STICK
2273. CH2O(6) + SX(58) ⇔ SX(382) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(141.885,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 139.9 to 141.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.45
S298 (cal/mol*K) = -11.75
G298 (kcal/mol) = 36.95
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(382); SX(58), SX(382); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 139.9 to 141.9 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(58)=SX(382) 5.000e-02 0.000 33.911 STICK
2274. CH2O(6) + SX(58) ⇔ SX(384) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(200.308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 197.5 to 200.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.21
S298 (cal/mol*K) = -19.08
G298 (kcal/mol) = 52.90
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(384); SX(58), SX(384); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 197.5 to 200.3 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(58)=SX(384) 5.000e-02 0.000 47.875 STICK
2275. CH2O(6) + SX(58) ⇔ SX(383) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(123.826,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 121.7 to 123.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.08
S298 (cal/mol*K) = -20.52
G298 (kcal/mol) = 35.20
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(383); SX(58), SX(383); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 121.7 to 123.8 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(58)=SX(383) 5.000e-02 0.000 29.595 STICK
2276. CH2O(6) + SX(58) ⇔ SX(385) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(479.108,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 477.8 to 479.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 114.19
S298 (cal/mol*K) = -18.27
G298 (kcal/mol) = 119.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(385); SX(58), SX(385); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 477.8 to 479.1 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(58)=SX(385) 5.000e-02 0.000 114.510 STICK
2277. HCOOH(7) + SX(58) ⇔ SX(311) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(198.904,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 198.3 to 198.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 47.39
S298 (cal/mol*K) = -8.80
G298 (kcal/mol) = 50.01
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(311); SX(58), SX(311); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 198.3 to 198.9 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(58)=SX(311) 5.000e-02 0.000 47.539 STICK
2278. HCOOH(7) + SX(58) ⇔ SX(313) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(280.051,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 279.4 to 280.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.78
S298 (cal/mol*K) = -11.41
G298 (kcal/mol) = 70.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(313); SX(58), SX(313); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 279.4 to 280.1 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(58)=SX(313) 5.000e-02 0.000 66.934 STICK
2279. HCOOH(7) + SX(58) ⇔ SX(312) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(280.051,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 279.4 to 280.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.78
S298 (cal/mol*K) = -11.41
G298 (kcal/mol) = 70.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(312); SX(58), SX(312); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 279.4 to 280.1 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(58)=SX(312) 5.000e-02 0.000 66.934 STICK
2280. HCOOH(7) + SX(58) ⇔ SX(314) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(553.302,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 132.24
S298 (cal/mol*K) = -15.12
G298 (kcal/mol) = 136.75
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(314); SX(58), SX(314); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(58)=SX(314) 5.000e-02 0.000 132.242 STICK
2281. HCOOCH3(9) + SX(58) ⇔ SX(776) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(201.914,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 201.7 to 201.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.20
S298 (cal/mol*K) = -12.16
G298 (kcal/mol) = 51.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(776); SX(58), SX(776); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 201.7 to 201.9 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+SX(58)=SX(776) 5.000e-02 0.000 48.259 STICK
2282. HCOOCH3(9) + SX(58) ⇔ SX(777) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(283.061,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 282.8 to 283.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.59
S298 (cal/mol*K) = -13.40
G298 (kcal/mol) = 71.58
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(777); SX(58), SX(777); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 282.8 to 283.1 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+SX(58)=SX(777) 5.000e-02 0.000 67.653 STICK DUPLICATE
2283. HCOOCH3(9) + SX(58) ⇔ SX(777) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(283.061,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 282.8 to 283.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.59
S298 (cal/mol*K) = -13.40
G298 (kcal/mol) = 71.58
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(777); SX(58), SX(777); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 282.8 to 283.1 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+SX(58)=SX(777) 5.000e-02 0.000 67.653 STICK DUPLICATE
2284. HCOOCH3(9) + SX(58) ⇔ SX(778) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(556.693,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 133.05
S298 (cal/mol*K) = -17.11
G298 (kcal/mol) = 138.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(778); SX(58), SX(778); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOCH3(9)+SX(58)=SX(778) 5.000e-02 0.000 133.053 STICK
2285. H2X(53) + SX(294) ⇔ H*(10) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -60.41
S298 (cal/mol*K) = -23.86
G298 (kcal/mol) = -53.30
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(294), SX(58); H2X(53), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(53)+SX(294)=H*(10)+SX(58) 4.782614e+24 -0.188 37.177
2286. CHOX2(64) + SX(189) ⇔ O*(11) + SX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -116.12
S298 (cal/mol*K) = -9.50
G298 (kcal/mol) = -113.29
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), SX(58); SX(189), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHOX2(64)+SX(189)=O*(11)+SX(58) 1.390000e+21 0.101 4.541
2287. O2X2(185) + C2H4OX(61) ⇔ O*(11) + SX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -155.40
S298 (cal/mol*K) = -8.13
G298 (kcal/mol) = -152.98
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4OX(61), SX(58); O2X2(185), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(185)+C2H4OX(61)=O*(11)+SX(58) 2.780000e+21 0.101 4.541
2288. OH*(12) + SX(294) ⇔ O*(11) + SX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 24 used for C=*;*OH Exact match found for rate rule [C=*;*OH] Euclidian distance = 0 family: Surface_Abstraction""")
H298 (kcal/mol) = -60.78
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -58.71
! Template reaction: Surface_Abstraction ! Flux pairs: SX(294), SX(58); OH*(12), O*(11); ! From training reaction 24 used for C=*;*OH ! Exact match found for rate rule [C=*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction OH*(12)+SX(294)=O*(11)+SX(58) 1.390000e+21 0.101 4.541
2289. X(1) + SX(742) ⇔ O*(11) + SX(58) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.1+15.7+16.2+16.5
SurfaceArrhenius(A=(4.5e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -50.62
S298 (cal/mol*K) = -25.34
G298 (kcal/mol) = -43.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(742), SX(58); SX(742), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(742)=O*(11)+SX(58) 4.500000e+20 0.188 7.075
2290. X(1) + SX(743) ⇔ O*(11) + SX(58) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -116.34
S298 (cal/mol*K) = -22.76
G298 (kcal/mol) = -109.56
! Template reaction: Surface_Dissociation ! Flux pairs: SX(743), SX(58); SX(743), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(743)=O*(11)+SX(58) 2.250000e+20 0.188 7.075
2291. CHOX2(64) + SX(200) ⇔ OH*(12) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -116.42
S298 (cal/mol*K) = -31.98
G298 (kcal/mol) = -106.89
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(200), SX(58); CHOX2(64), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(200)=OH*(12)+SX(58) 4.070000e+24 -0.274 52.199
2292. H2O*(13) + SX(294) ⇔ OH*(12) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -38.73
S298 (cal/mol*K) = -15.33
G298 (kcal/mol) = -34.16
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(294), SX(58); H2O*(13), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+SX(294)=OH*(12)+SX(58) 8.140000e+24 -0.274 52.199
2293. O*(11) + SX(779) ⇔ CO*(14) + SX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -94.76
S298 (cal/mol*K) = -0.46
G298 (kcal/mol) = -94.62
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(58); SX(779), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(779)=CO*(14)+SX(58) 5.296934e+21 -0.037 14.364
2294. CHOX2(64) + SX(60) ⇔ CO*(14) + SX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -79.39
S298 (cal/mol*K) = -13.25
G298 (kcal/mol) = -75.44
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), SX(58); SX(60), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHOX2(64)+SX(60)=CO*(14)+SX(58) 1.390000e+21 0.101 4.541
2296. HCO*(16) + SX(294) ⇔ CO*(14) + SX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.62
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = -58.91
! Template reaction: Surface_Abstraction ! Flux pairs: SX(294), SX(58); HCO*(16), CO*(14); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+SX(294)=CO*(14)+SX(58) 1.390000e+21 0.101 4.541
2297. X(1) + SX(780) ⇔ CO*(14) + SX(58) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -52.29
S298 (cal/mol*K) = -24.00
G298 (kcal/mol) = -45.14
! Template reaction: Surface_Dissociation ! Flux pairs: SX(780), SX(58); SX(780), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(780)=CO*(14)+SX(58) 7.359755e+22 -0.106 6.489
2298. X(1) + SX(781) ⇔ CO*(14) + SX(58) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -78.24
S298 (cal/mol*K) = -19.83
G298 (kcal/mol) = -72.33
! Template reaction: Surface_Dissociation ! Flux pairs: SX(781), SX(58); SX(781), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(781)=CO*(14)+SX(58) 1.460000e+24 -0.213 12.978
2299. CO*(14) + SX(58) ⇔ X(1) + SX(268) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -50.8-16.7-5.3+0.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(653.828,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 156.27
S298 (cal/mol*K) = 9.18
G298 (kcal/mol) = 153.53
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(268); CO*(14), SX(268); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+SX(58)=X(1)+SX(268) 3.048000e+21 0.000 156.269
2300. CO*(14) + SX(58) ⇔ X(1) + SX(269) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.7-11.1-1.6+3.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(547.546,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 130.87
S298 (cal/mol*K) = 31.80
G298 (kcal/mol) = 121.39
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(269); CO*(14), SX(269); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+SX(58)=X(1)+SX(269) 3.048000e+21 0.000 130.867
2301. CO2*(15) + SX(58) ⇔ X(1) + SX(772) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+7.0+11.0+13.0
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(236.702,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 56.57
S298 (cal/mol*K) = 12.35
G298 (kcal/mol) = 52.89
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(772); CO2*(15), SX(772); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(58)=X(1)+SX(772) 6.250000e+24 -0.475 56.573
2302. CO2*(15) + SX(58) ⇔ X(1) + SX(773) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2+5.0+9.7+12.0
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(275.107,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 65.75
S298 (cal/mol*K) = 7.98
G298 (kcal/mol) = 63.37
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(773); CO2*(15), SX(773); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(58)=X(1)+SX(773) 6.250000e+24 -0.475 65.752
2303. CO2*(15) + SX(58) ⇔ X(1) + SX(774) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.3+3.0+8.4+11.0
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(313.681,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 74.97
S298 (cal/mol*K) = 12.74
G298 (kcal/mol) = 71.18
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(774); CO2*(15), SX(774); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(58)=X(1)+SX(774) 6.250000e+24 -0.475 74.972
2304. CO2*(15) + SX(58) ⇔ X(1) + SX(775) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-8.3+0.9+5.4
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(529.175,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 126.48
S298 (cal/mol*K) = 7.90
G298 (kcal/mol) = 124.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(775); CO2*(15), SX(775); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(58)=X(1)+SX(775) 6.250000e+24 -0.475 126.476
2305. CO2*(15) + SX(58) ⇔ O*(11) + SX(782) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+9.6+11.9+13.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(133.287,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 31.86
S298 (cal/mol*K) = -10.11
G298 (kcal/mol) = 34.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(782); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(58)=O*(11)+SX(782) 3.690000e+20 0.000 31.856
2306. CO2*(15) + SX(58) ⇔ CHOX2(64) + SX(112) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.4+2.1+6.9+9.3
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(277.593,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 66.35
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = 67.10
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(112); CO2*(15), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(58)=CHOX2(64)+SX(112) 3.690000e+20 0.000 66.346
2307. CO2*(15) + SX(58) ⇔ CO3X2(278) + C2H4OX(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.6-11.5-2.2+2.5
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(537.949,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 128.57
S298 (cal/mol*K) = 5.62
G298 (kcal/mol) = 126.90
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), C2H4OX(61); CO2*(15), CO3X2(278); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(58)=CO3X2(278)+C2H4OX(61) 3.690000e+20 0.000 128.573
2308. CO2*(15) + SX(58) ⇔ HCOO*(17) + SX(294) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.1+3.7+8.0+10.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(245.63,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 58.71
S298 (cal/mol*K) = -12.02
G298 (kcal/mol) = 62.29
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(294); CO2*(15), HCOO*(17); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(58)=HCOO*(17)+SX(294) 3.690000e+20 0.000 58.707
2309. CO2*(15) + SX(58) ⇔ O*(11) + SX(781) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.6-2.0+4.2+7.3
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(355.46,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 84.96
S298 (cal/mol*K) = 4.50
G298 (kcal/mol) = 83.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(781); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(58)=O*(11)+SX(781) 3.690000e+20 0.000 84.957
2310. CO2*(15) + SX(58) ⇔ CHOX2(64) + SX(113) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.0-11.2-1.9+2.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(531.661,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 127.07
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = 127.50
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(113); CO2*(15), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(58)=CHOX2(64)+SX(113) 3.690000e+20 0.000 127.070
2311. CO2*(15) + SX(58) ⇔ CO3X2(279) + C2H4OX(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -70.3-26.9-12.4-5.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(831.545,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 198.74
S298 (cal/mol*K) = 9.31
G298 (kcal/mol) = 195.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), C2H4OX(61); CO2*(15), CO3X2(279); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(58)=CO3X2(279)+C2H4OX(61) 3.690000e+20 0.000 198.744
2312. CO2*(15) + SX(58) ⇔ COOH*(18) + SX(294) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6+3.0+7.5+9.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(260.138,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] Euclidian distance = 4.47213595499958 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 62.17
S298 (cal/mol*K) = -2.31
G298 (kcal/mol) = 62.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(294); CO2*(15), COOH*(18); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] ! Euclidian distance = 4.47213595499958 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(58)=COOH*(18)+SX(294) 3.690000e+20 0.000 62.175
2313. CH2O*(20) + SX(294) ⇔ HCO*(16) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -62.82
S298 (cal/mol*K) = -17.47
G298 (kcal/mol) = -57.61
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(294), SX(58); CH2O*(20), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O*(20)+SX(294)=HCO*(16)+SX(58) 2.810000e+24 -0.101 22.156
2314. HCO*(16) + SX(58) ⇔ X(1) + SX(334) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.4-6.4+1.5+5.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(457.956,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 109.45
S298 (cal/mol*K) = 15.13
G298 (kcal/mol) = 104.95
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(334); HCO*(16), SX(334); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+SX(58)=X(1)+SX(334) 3.048000e+21 0.000 109.454
2315. HCO*(16) + SX(58) ⇔ X(1) + SX(335) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.6-17.1-5.5+0.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(661.44,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 158.09
S298 (cal/mol*K) = 18.43
G298 (kcal/mol) = 152.60
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(335); HCO*(16), SX(335); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+SX(58)=X(1)+SX(335) 3.048000e+21 0.000 158.088
2316. CHOX2(64) + SX(233) ⇔ HCOO*(17) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -112.86
S298 (cal/mol*K) = -38.92
G298 (kcal/mol) = -101.26
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(233), SX(58); CHOX2(64), HCOO*(17); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(233)=HCOO*(17)+SX(58) 4.070000e+24 -0.274 52.199
2317. HCOOH*(19) + SX(294) ⇔ HCOO*(17) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -50.94
S298 (cal/mol*K) = -13.55
G298 (kcal/mol) = -46.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(294), SX(58); HCOOH*(19), HCOO*(17); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HCOOH*(19)+SX(294)=HCOO*(17)+SX(58) 4.070000e+24 -0.274 52.199
2318. CHOX2(64) + SX(241) ⇔ COOH*(18) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.78
S298 (cal/mol*K) = -6.29
G298 (kcal/mol) = -43.90
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(241), SX(58); CHOX2(64), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(241)=COOH*(18)+SX(58) 1.405000e+24 -0.101 22.156
2319. HCOOH*(19) + SX(294) ⇔ COOH*(18) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -47.48
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = -46.33
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(294), SX(58); HCOOH*(19), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HCOOH*(19)+SX(294)=COOH*(18)+SX(58) 1.405000e+24 -0.101 22.156
2320. COOH*(18) + SX(58) ⇔ X(1) + SX(783) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.5-3.5+3.5+7.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(402.216,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 96.13
S298 (cal/mol*K) = 8.76
G298 (kcal/mol) = 93.52
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(783); COOH*(18), SX(783); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+SX(58)=X(1)+SX(783) 3.048000e+21 0.000 96.132
2321. COOH*(18) + SX(58) ⇔ X(1) + SX(784) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -53.1-17.8-6.1-0.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(676.117,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 161.60
S298 (cal/mol*K) = 15.01
G298 (kcal/mol) = 157.12
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(784); COOH*(18), SX(784); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+SX(58)=X(1)+SX(784) 3.048000e+21 0.000 161.596
2322. HCOOH*(19) + SX(58) ⇔ X(1) + SX(311) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.0+5.9+10.2+12.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(251.329,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 250.8 to 251.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.94
S298 (cal/mol*K) = 24.34
G298 (kcal/mol) = 52.69
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(311); HCOOH*(19), SX(311); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 250.8 to 251.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(58)=X(1)+SX(311) 3.125000e+24 -0.475 60.069
2323. HCOOH*(19) + SX(58) ⇔ X(1) + SX(313) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5+1.7+7.4+10.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(332.476,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 331.9 to 332.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.33
S298 (cal/mol*K) = 21.73
G298 (kcal/mol) = 72.85
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(313); HCOOH*(19), SX(313); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 331.9 to 332.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(58)=X(1)+SX(313) 3.125000e+24 -0.475 79.464
2324. HCOOH*(19) + SX(58) ⇔ X(1) + SX(312) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.5+1.7+7.4+10.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(332.476,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 331.9 to 332.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.33
S298 (cal/mol*K) = 21.73
G298 (kcal/mol) = 72.85
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(312); HCOOH*(19), SX(312); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 331.9 to 332.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(58)=X(1)+SX(312) 3.125000e+24 -0.475 79.464
2325. HCOOH*(19) + SX(58) ⇔ X(1) + SX(314) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.1-12.6-2.1+3.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(605.811,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 144.79
S298 (cal/mol*K) = 18.02
G298 (kcal/mol) = 139.42
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(314); HCOOH*(19), SX(314); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCOOH*(19)+SX(58)=X(1)+SX(314) 3.125000e+24 -0.475 144.792
2326. HCOOH*(19) + SX(58) ⇔ O*(11) + SX(785) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.7+4.8+8.6+10.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(219.612,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 52.49
S298 (cal/mol*K) = 9.62
G298 (kcal/mol) = 49.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(785); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(58)=O*(11)+SX(785) 1.845000e+20 0.000 52.488
2327. HCOOH*(19) + SX(58) ⇔ CHOX2(64) + SX(161) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.7-1.2+4.6+7.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(334.514,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 334.4 to 334.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.92
S298 (cal/mol*K) = 11.23
G298 (kcal/mol) = 76.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(161); HCOOH*(19), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 334.4 to 334.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(58)=CHOX2(64)+SX(161) 1.845000e+20 0.000 79.951
2328. HCOOH*(19) + SX(58) ⇔ SX(286) + C2H4OX(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-9.7-1.0+3.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(496.77,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 118.73
S298 (cal/mol*K) = 20.73
G298 (kcal/mol) = 112.55
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), C2H4OX(61); HCOOH*(19), SX(286); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(58)=SX(286)+C2H4OX(61) 1.845000e+20 0.000 118.731
2329. HCOOH*(19) + SX(58) ⇔ CH3O2*(22) + SX(294) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.0+0.6+5.9+8.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(298.996,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 71.46
S298 (cal/mol*K) = 5.68
G298 (kcal/mol) = 69.77
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(294); HCOOH*(19), CH3O2*(22); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(58)=CH3O2*(22)+SX(294) 1.845000e+20 0.000 71.462
2330. HCOOH*(19) + SX(58) ⇔ O*(11) + SX(745) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.8-3.3+3.3+6.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(373.689,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 89.31
S298 (cal/mol*K) = 13.50
G298 (kcal/mol) = 85.29
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(745); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(58)=O*(11)+SX(745) 1.845000e+20 0.000 89.314
2331. HCOOH*(19) + SX(58) ⇔ CHOX2(64) + SX(162) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.3-15.5-4.9+0.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(608.297,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 145.39
S298 (cal/mol*K) = 8.68
G298 (kcal/mol) = 142.80
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(162); HCOOH*(19), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(58)=CHOX2(64)+SX(162) 1.845000e+20 0.000 145.386
2332. HCOOH*(19) + SX(58) ⇔ SX(288) + C2H4OX(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -65.2-24.5-10.9-4.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(780.127,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 186.45
S298 (cal/mol*K) = 20.33
G298 (kcal/mol) = 180.40
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), C2H4OX(61); HCOOH*(19), SX(288); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(58)=SX(288)+C2H4OX(61) 1.845000e+20 0.000 186.455
2333. HCOOH*(19) + SX(58) ⇔ CH3O2X(52) + SX(294) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.4-1.6+4.4+7.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(341.86,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 81.71
S298 (cal/mol*K) = 9.31
G298 (kcal/mol) = 78.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(294); HCOOH*(19), CH3O2X(52); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(58)=CH3O2X(52)+SX(294) 1.845000e+20 0.000 81.706
2334. CH2O*(20) + SX(58) ⇔ X(1) + SX(382) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+9.0+12.3+13.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(192.187,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 45.93
S298 (cal/mol*K) = 7.71
G298 (kcal/mol) = 43.64
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(382); CH2O*(20), SX(382); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(58)=X(1)+SX(382) 3.125000e+24 -0.475 45.934
2335. CH2O*(20) + SX(58) ⇔ X(1) + SX(384) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.9+6.0+10.3+12.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(249.775,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 59.70
S298 (cal/mol*K) = 0.38
G298 (kcal/mol) = 59.58
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(384); CH2O*(20), SX(384); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(58)=X(1)+SX(384) 3.125000e+24 -0.475 59.698
2336. CH2O*(20) + SX(58) ⇔ X(1) + SX(383) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+10.0+12.9+14.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(173.93,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 41.57
S298 (cal/mol*K) = -1.06
G298 (kcal/mol) = 41.89
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(383); CH2O*(20), SX(383); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(58)=X(1)+SX(383) 3.125000e+24 -0.475 41.570
2337. CH2O*(20) + SX(58) ⇔ X(1) + SX(385) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.2-8.6+0.5+5.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(530.005,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 126.67
S298 (cal/mol*K) = 1.20
G298 (kcal/mol) = 126.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(385); CH2O*(20), SX(385); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(58)=X(1)+SX(385) 3.125000e+24 -0.475 126.674
2338. CH2O*(20) + SX(58) ⇔ O*(11) + SX(786) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+7.9+10.7+12.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(161.012,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 38.48
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = 40.57
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(786); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(58)=O*(11)+SX(786) 1.845000e+20 0.000 38.483
2339. CH2O*(20) + SX(58) ⇔ CHOX2(64) + SX(136) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.2+3.1+7.5+9.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(252.955,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 60.46
S298 (cal/mol*K) = -7.81
G298 (kcal/mol) = 62.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(136); CH2O*(20), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(58)=CHOX2(64)+SX(136) 1.845000e+20 0.000 60.458
2340. CH2O*(20) + SX(58) ⇔ SX(290) + C2H4OX(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.2-6.0+1.5+5.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(425.354,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 101.66
S298 (cal/mol*K) = -0.09
G298 (kcal/mol) = 101.69
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), C2H4OX(61); CH2O*(20), SX(290); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(58)=SX(290)+C2H4OX(61) 1.845000e+20 0.000 101.662
2341. CH2O*(20) + SX(58) ⇔ CH3O*(21) + SX(294) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+4.0+8.1+10.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(234.497,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 56.05
S298 (cal/mol*K) = -15.05
G298 (kcal/mol) = 60.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(294); CH2O*(20), CH3O*(21); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(58)=CH3O*(21)+SX(294) 1.845000e+20 0.000 56.046
2342. CH2O*(20) + SX(58) ⇔ O*(11) + SX(752) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.3+5.0+8.8+10.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(215.709,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 51.56
S298 (cal/mol*K) = -0.92
G298 (kcal/mol) = 51.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(752); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(58)=O*(11)+SX(752) 1.845000e+20 0.000 51.556
2343. CH2O*(20) + SX(58) ⇔ CHOX2(64) + SX(137) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.3-12.0-2.6+2.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(541.539,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 129.43
S298 (cal/mol*K) = -9.39
G298 (kcal/mol) = 132.23
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(137); CH2O*(20), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(58)=CHOX2(64)+SX(137) 1.845000e+20 0.000 129.431
2344. CH2O*(20) + SX(58) ⇔ SX(292) + C2H4OX(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -57.2-20.5-8.2-2.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(703.596,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 168.16
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = 168.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), C2H4OX(61); CH2O*(20), SX(292); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(58)=SX(292)+C2H4OX(61) 1.845000e+20 0.000 168.163
2345. CH2O*(20) + SX(58) ⇔ CH3OX(49) + SX(294) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+7.0+10.1+11.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(177.251,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 42.36
S298 (cal/mol*K) = -14.83
G298 (kcal/mol) = 46.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(294); CH2O*(20), CH3OX(49); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(58)=CH3OX(49)+SX(294) 1.845000e+20 0.000 42.364
2346. CHOX2(64) + SX(255) ⇔ CH3O*(21) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -118.78
S298 (cal/mol*K) = -33.78
G298 (kcal/mol) = -108.71
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(255), SX(58); CHOX2(64), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(255)=CH3O*(21)+SX(58) 8.140000e+24 -0.274 52.199
2347. CH3OH*(23) + SX(294) ⇔ CH3O*(21) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -43.58
S298 (cal/mol*K) = -13.57
G298 (kcal/mol) = -39.54
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(294), SX(58); CH3OH*(23), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH3OH*(23)+SX(294)=CH3O*(21)+SX(58) 4.070000e+24 -0.274 52.199
2348. CHOX2(64) + SX(258) ⇔ CH3O2*(22) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -120.05
S298 (cal/mol*K) = -26.70
G298 (kcal/mol) = -112.09
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(258), SX(58); CHOX2(64), CH3O2*(22); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(258)=CH3O2*(22)+SX(58) 4.070000e+24 -0.274 52.199
2349. SX(184) + SX(294) ⇔ CH3O2*(22) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -56.37
S298 (cal/mol*K) = -27.33
G298 (kcal/mol) = -48.22
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(294), SX(58); SX(184), CH3O2*(22); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(184)+SX(294)=CH3O2*(22)+SX(58) 8.140000e+24 -0.274 52.199
2350. O*(11) + SX(787) ⇔ COXX(63) + SX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -99.26
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -97.51
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(58); SX(787), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(787)=COXX(63)+SX(58) 5.296934e+21 -0.037 14.364
2351. CHOX2(64) + SX(294) ⇔ COXX(63) + SX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -72.76
S298 (cal/mol*K) = -5.47
G298 (kcal/mol) = -71.13
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), SX(58); SX(294), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHOX2(64)+SX(294)=COXX(63)+SX(58) 1.390000e+21 0.101 4.541 DUPLICATE
2352. CO2X3(270) + C2H4OX(61) ⇔ COXX(63) + SX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -4.19
G298 (kcal/mol) = -51.87
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4OX(61), SX(58); CO2X3(270), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(270)+C2H4OX(61)=COXX(63)+SX(58) 2.780000e+21 0.101 4.541
2353. CHOX2(64) + SX(294) ⇔ COXX(63) + SX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -72.76
S298 (cal/mol*K) = -5.47
G298 (kcal/mol) = -71.13
! Template reaction: Surface_Abstraction ! Flux pairs: SX(294), SX(58); CHOX2(64), COXX(63); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(294)=COXX(63)+SX(58) 1.390000e+21 0.101 4.541 DUPLICATE
2354. X(1) + SX(788) ⇔ COXX(63) + SX(58) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -63.43
S298 (cal/mol*K) = -20.38
G298 (kcal/mol) = -57.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(788), SX(58); SX(788), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(788)=COXX(63)+SX(58) 7.359755e+22 -0.106 6.489
2355. X(1) + SX(789) ⇔ COXX(63) + SX(58) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -71.61
S298 (cal/mol*K) = -12.04
G298 (kcal/mol) = -68.02
! Template reaction: Surface_Dissociation ! Flux pairs: SX(789), SX(58); SX(789), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(789)=COXX(63)+SX(58) 1.460000e+24 -0.213 12.978
2356. O*(11) + SX(790) ⇔ CHOX2(64) + SX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -64.95
S298 (cal/mol*K) = -2.33
G298 (kcal/mol) = -64.26
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(58); SX(790), CHOX2(64); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(790)=CHOX2(64)+SX(58) 5.296934e+21 -0.037 14.364
2357. SX(336) + C2H4OX(61) ⇔ CHOX2(64) + SX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -91.90
S298 (cal/mol*K) = -10.31
G298 (kcal/mol) = -88.83
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4OX(61), SX(58); SX(336), CHOX2(64); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(336)+C2H4OX(61)=CHOX2(64)+SX(58) 2.780000e+21 0.101 4.541
2358. CH2OX2(55) + SX(294) ⇔ CHOX2(64) + SX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -54.16
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -52.39
! Template reaction: Surface_Abstraction ! Flux pairs: SX(294), SX(58); CH2OX2(55), CHOX2(64); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX2(55)+SX(294)=CHOX2(64)+SX(58) 2.780000e+21 0.101 4.541
2359. X(1) + SX(791) ⇔ CHOX2(64) + SX(58) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -44.01
S298 (cal/mol*K) = -19.74
G298 (kcal/mol) = -38.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(791), SX(58); SX(791), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(791)=CHOX2(64)+SX(58) 7.359755e+22 -0.106 6.489
2360. X(1) + SX(792) ⇔ CHOX2(64) + SX(58) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.30
S298 (cal/mol*K) = -9.10
G298 (kcal/mol) = 3.01
! Template reaction: Surface_Dissociation ! Flux pairs: SX(792), SX(58); SX(792), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(792)=CHOX2(64)+SX(58) 1.460000e+24 -0.213 12.978
2361. CHOX2(64) + SX(256) ⇔ CH3OX(49) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -63.48
S298 (cal/mol*K) = -11.08
G298 (kcal/mol) = -60.18
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(256), SX(58); CHOX2(64), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(256)=CH3OX(49)+SX(58) 1.405000e+24 -0.101 22.156
2362. CH3OH*(23) + SX(294) ⇔ CH3OX(49) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -57.26
S298 (cal/mol*K) = -13.35
G298 (kcal/mol) = -53.28
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(294), SX(58); CH3OH*(23), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH3OH*(23)+SX(294)=CH3OX(49)+SX(58) 4.215000e+24 -0.101 22.156
2363. SX(387) + SX(58) ⇔ X(1) + SX(793) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.1-6.3+1.6+5.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(455.385,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 108.84
S298 (cal/mol*K) = 16.80
G298 (kcal/mol) = 103.83
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(793); SX(387), SX(793); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(387)+SX(58)=X(1)+SX(793) 3.048000e+21 0.000 108.840
2364. SX(387) + SX(58) ⇔ X(1) + SX(794) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.3-16.9-5.5+0.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(658.869,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 157.47
S298 (cal/mol*K) = 20.11
G298 (kcal/mol) = 151.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(794); SX(387), SX(794); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(387)+SX(58)=X(1)+SX(794) 3.048000e+21 0.000 157.473
2365. SX(58) + SX(421) ⇔ X(1) + SX(623) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.4-6.3+1.7+5.7
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(461.342,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 458.3 to 461.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.54
S298 (cal/mol*K) = 15.70
G298 (kcal/mol) = 104.86
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(623); SX(421), SX(623); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 458.3 to 461.3 kJ/mol to match endothermicity of reaction. SX(58)+SX(421)=X(1)+SX(623) 6.096000e+21 0.000 110.263
2366. SX(58) + SX(421) ⇔ X(1) + SX(625) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.6-16.9-5.3+0.4
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(664.363,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 661.8 to 664.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 158.17
S298 (cal/mol*K) = 19.00
G298 (kcal/mol) = 152.51
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(625); SX(421), SX(625); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 661.8 to 664.4 kJ/mol to match endothermicity of reaction. SX(58)+SX(421)=X(1)+SX(625) 6.096000e+21 0.000 158.787
2367. CHOX2(64) + SX(521) ⇔ SX(213) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -55.71
S298 (cal/mol*K) = -9.90
G298 (kcal/mol) = -52.76
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(521), SX(58); CHOX2(64), SX(213); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(521)=SX(213)+SX(58) 1.405000e+24 -0.101 22.156
2368. SX(294) + SX(227) ⇔ SX(213) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -63.81
S298 (cal/mol*K) = -8.44
G298 (kcal/mol) = -61.30
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(227), SX(58); SX(294), SX(213); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW SX(294)+SX(227)=SX(213)+SX(58) 1.405000e+24 -0.101 22.156
2369. SX(213) + SX(58) ⇔ X(1) + SX(795) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.0-7.2+1.0+5.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(473.485,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 113.17
S298 (cal/mol*K) = 16.52
G298 (kcal/mol) = 108.24
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(795); SX(213), SX(795); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(213)+SX(58)=X(1)+SX(795) 3.048000e+21 0.000 113.166
2370. SX(213) + SX(58) ⇔ X(1) + SX(796) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -53.2-17.9-6.1-0.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(676.969,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 161.80
S298 (cal/mol*K) = 19.82
G298 (kcal/mol) = 155.89
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(796); SX(213), SX(796); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(213)+SX(58)=X(1)+SX(796) 3.048000e+21 0.000 161.799
2371. CHOX2(64) + SX(570) ⇔ SX(206) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -56.80
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = -54.51
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(570), SX(58); CHOX2(64), SX(206); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(570)=SX(206)+SX(58) 1.405000e+24 -0.101 22.156
2372. SX(219) + SX(294) ⇔ SX(206) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -62.88
S298 (cal/mol*K) = -14.84
G298 (kcal/mol) = -58.46
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(294), SX(58); SX(219), SX(206); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(219)+SX(294)=SX(206)+SX(58) 2.810000e+24 -0.101 22.156
2373. SX(206) + SX(58) ⇔ X(1) + SX(797) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0+0.2+6.0+8.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(329.998,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 327.7 to 330.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.33
S298 (cal/mol*K) = 13.24
G298 (kcal/mol) = 74.38
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(797); SX(206), SX(797); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 327.7 to 330.0 kJ/mol to match endothermicity of reaction. SX(206)+SX(58)=X(1)+SX(797) 3.048000e+21 0.000 78.871
2374. SX(206) + SX(58) ⇔ X(1) + SX(798) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.9-13.2-3.0+2.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(588.07,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 586.0 to 588.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 140.05
S298 (cal/mol*K) = 22.83
G298 (kcal/mol) = 133.24
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(798); SX(206), SX(798); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 586.0 to 588.1 kJ/mol to match endothermicity of reaction. SX(206)+SX(58)=X(1)+SX(798) 3.048000e+21 0.000 140.552
2375. CHOX2(64) + DMEX(253) ⇔ CH3X(35) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -51.73
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -49.97
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: DMEX(253), SX(58); CHOX2(64), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+DMEX(253)=CH3X(35)+SX(58) 2.810000e+24 -0.101 22.156
2376. CH4X(66) + SX(294) ⇔ CH3X(35) + SX(58) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+15.6+17.2+18.0
SurfaceArrhenius(A=(5.62e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -38.80
S298 (cal/mol*K) = -25.26
G298 (kcal/mol) = -31.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(294), SX(58); CH4X(66), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH4X(66)+SX(294)=CH3X(35)+SX(58) 5.620000e+24 -0.101 22.156
2377. O*(11) + SX(799) ⇔ SX(58) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -100.87
S298 (cal/mol*K) = -3.42
G298 (kcal/mol) = -99.85
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(58); SX(799), SX(440); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(799)=SX(58)+SX(440) 5.296934e+21 -0.037 14.364
2378. SX(58) + SX(440) ⇔ CHOX2(64) + SX(657) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.03
S298 (cal/mol*K) = 0.64
G298 (kcal/mol) = -1.22
! Template reaction: Surface_Abstraction ! Flux pairs: SX(58), CHOX2(64); SX(440), SX(657); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction SX(58)+SX(440)=CHOX2(64)+SX(657) 1.390000e+21 0.101 4.541
2379. C2H4OX(61) + SX(627) ⇔ SX(58) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -102.95
S298 (cal/mol*K) = -9.16
G298 (kcal/mol) = -100.22
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4OX(61), SX(58); SX(627), SX(440); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction C2H4OX(61)+SX(627)=SX(58)+SX(440) 2.780000e+21 0.101 4.541
2380. SX(294) + SX(446) ⇔ SX(58) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -51.66
S298 (cal/mol*K) = -7.13
G298 (kcal/mol) = -49.54
! Template reaction: Surface_Abstraction ! Flux pairs: SX(294), SX(58); SX(446), SX(440); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(294)+SX(446)=SX(58)+SX(440) 1.390000e+21 0.101 4.541
2381. X(1) + SX(800) ⇔ SX(58) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -107.69
S298 (cal/mol*K) = -19.85
G298 (kcal/mol) = -101.77
! Template reaction: Surface_Dissociation ! Flux pairs: SX(800), SX(58); SX(800), SX(440); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(800)=SX(58)+SX(440) 7.359755e+22 -0.106 6.489
2382. X(1) + SX(801) ⇔ SX(58) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -62.79
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = -59.82
! Template reaction: Surface_Dissociation ! Flux pairs: SX(801), SX(58); SX(801), SX(440); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(801)=SX(58)+SX(440) 1.460000e+24 -0.213 12.978
2383. SX(58) + SX(440) ⇔ X(1) + SX(802) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -64.6-23.6-9.9-3.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(785.623,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 782.5 to 785.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 187.02
S298 (cal/mol*K) = 18.56
G298 (kcal/mol) = 181.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(802); SX(440), SX(802); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 782.5 to 785.6 kJ/mol to match endothermicity of reaction. SX(58)+SX(440)=X(1)+SX(802) 3.048000e+21 0.000 187.769
2384. SX(58) + SX(440) ⇔ X(1) + SX(803) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -92.9-37.7-19.3-10.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1056.51,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 1055.4 to 1056.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 252.24
S298 (cal/mol*K) = 14.84
G298 (kcal/mol) = 247.81
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(803); SX(440), SX(803); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 1055.4 to 1056.5 kJ/mol to match endothermicity of reaction. SX(58)+SX(440)=X(1)+SX(803) 3.048000e+21 0.000 252.512
2385. SX(62) + SX(58) ⇔ X(1) + SX(776) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+6.1+10.3+12.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(249.143,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 248.1 to 249.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.29
S298 (cal/mol*K) = 16.67
G298 (kcal/mol) = 54.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(776); SX(62), SX(776); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 248.1 to 249.1 kJ/mol to match endothermicity of reaction. SX(62)+SX(58)=X(1)+SX(776) 3.125000e+24 -0.475 59.547
2386. SX(62) + SX(58) ⇔ X(1) + SX(777) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3+1.8+7.5+10.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(330.29,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 329.2 to 330.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.68
S298 (cal/mol*K) = 15.43
G298 (kcal/mol) = 74.08
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(777); SX(62), SX(777); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 329.2 to 330.3 kJ/mol to match endothermicity of reaction. SX(62)+SX(58)=X(1)+SX(777) 3.125000e+24 -0.475 78.941 DUPLICATE
2387. SX(62) + SX(58) ⇔ X(1) + SX(777) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3+1.8+7.5+10.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(330.29,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 329.2 to 330.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.68
S298 (cal/mol*K) = 15.43
G298 (kcal/mol) = 74.08
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(777); SX(62), SX(777); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 329.2 to 330.3 kJ/mol to match endothermicity of reaction. SX(62)+SX(58)=X(1)+SX(777) 3.125000e+24 -0.475 78.941 DUPLICATE
2388. SX(62) + SX(58) ⇔ X(1) + SX(778) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.8-12.4-2.0+3.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(603.093,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 144.14
S298 (cal/mol*K) = 11.72
G298 (kcal/mol) = 140.65
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(778); SX(62), SX(778); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW SX(62)+SX(58)=X(1)+SX(778) 3.125000e+24 -0.475 144.143
2389. SX(62) + SX(58) ⇔ O*(11) + SX(804) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.4+4.9+8.7+10.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(216.894,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 51.84
S298 (cal/mol*K) = 3.33
G298 (kcal/mol) = 50.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(804); SX(62), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(62)+SX(58)=O*(11)+SX(804) 1.845000e+20 0.000 51.839
2390. SX(62) + SX(58) ⇔ CHOX2(64) + SX(177) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.5-1.1+4.7+7.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(332.328,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 331.7 to 332.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.27
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = 78.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(177); SX(62), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 331.7 to 332.3 kJ/mol to match endothermicity of reaction. SX(62)+SX(58)=CHOX2(64)+SX(177) 1.845000e+20 0.000 79.428
2391. SX(62) + SX(58) ⇔ C2H4OX(61) + SX(742) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.3-9.5-0.9+3.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(494.052,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 118.08
S298 (cal/mol*K) = 14.43
G298 (kcal/mol) = 113.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(742); SX(62), C2H4OX(61); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(62)+SX(58)=C2H4OX(61)+SX(742) 1.845000e+20 0.000 118.081
2392. SX(62) + SX(58) ⇔ SX(294) + SX(136) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.6+0.8+6.0+8.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(295.155,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 70.54
S298 (cal/mol*K) = 1.60
G298 (kcal/mol) = 70.07
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(136); SX(62), SX(294); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW SX(62)+SX(58)=SX(294)+SX(136) 1.845000e+20 0.000 70.544
2393. SX(62) + SX(58) ⇔ O*(11) + SX(805) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.5-3.1+3.3+6.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(370.971,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 88.66
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = 86.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(805); SX(62), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(62)+SX(58)=O*(11)+SX(805) 1.845000e+20 0.000 88.664
2394. SX(62) + SX(58) ⇔ CHOX2(64) + SX(178) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.0-15.4-4.8+0.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(605.579,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 144.74
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = 144.03
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(178); SX(62), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(62)+SX(58)=CHOX2(64)+SX(178) 1.845000e+20 0.000 144.737
2395. SX(62) + SX(58) ⇔ C2H4OX(61) + SX(743) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -64.1-23.9-10.5-3.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(769.014,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 183.80
S298 (cal/mol*K) = 11.85
G298 (kcal/mol) = 180.27
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(743); SX(62), C2H4OX(61); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(62)+SX(58)=C2H4OX(61)+SX(743) 1.845000e+20 0.000 183.799
2396. SX(62) + SX(58) ⇔ SX(294) + SX(169) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.1-0.9+4.8+7.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(328.925,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 78.61
S298 (cal/mol*K) = 2.20
G298 (kcal/mol) = 77.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(169); SX(62), SX(294); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW SX(62)+SX(58)=SX(294)+SX(169) 1.845000e+20 0.000 78.615
2397. HOCOXX(65) ⇔ O*(11) + CHOX(181) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+8.8+10.0+10.6
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(65.1319,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 65.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.10
S298 (cal/mol*K) = -0.95
G298 (kcal/mol) = 15.38
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: HOCOXX(65), O*(11); HOCOXX(65), CHOX(181); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 65.1 kJ/mol to match endothermicity of reaction. HOCOXX(65)=O*(11)+CHOX(181) 8.960000e+10 0.422 15.567
2399. CO2(4) + HOCOXX(65) ⇔ SX(806) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(158.745,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 153.3 to 158.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.64
S298 (cal/mol*K) = -29.25
G298 (kcal/mol) = 45.35
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(806); HOCOXX(65), SX(806); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 153.3 to 158.7 kJ/mol to match endothermicity of reaction. CO2(4)+HOCOXX(65)=SX(806) 1.000e-01 0.000 37.941 STICK
2400. CO2(4) + HOCOXX(65) ⇔ SX(807) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(411.453,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 407.4 to 411.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.36
S298 (cal/mol*K) = -29.33
G298 (kcal/mol) = 106.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(807); HOCOXX(65), SX(807); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 407.4 to 411.5 kJ/mol to match endothermicity of reaction. CO2(4)+HOCOXX(65)=SX(807) 1.000e-01 0.000 98.340 STICK
2401. HOCOXX(65) + CH2O(6) ⇔ SX(390) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(77.0474,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 77.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.06
S298 (cal/mol*K) = -33.11
G298 (kcal/mol) = 26.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(390); HOCOXX(65), SX(390); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 77.0 kJ/mol to match endothermicity of reaction. HOCOXX(65)+CH2O(6)=SX(390) 5.000e-02 0.000 18.415 STICK
2402. HOCOXX(65) + CH2O(6) ⇔ SX(391) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(355,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 351.6 to 355.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 84.03
S298 (cal/mol*K) = -22.33
G298 (kcal/mol) = 90.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(391); HOCOXX(65), SX(391); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 351.6 to 355.0 kJ/mol to match endothermicity of reaction. HOCOXX(65)+CH2O(6)=SX(391) 5.000e-02 0.000 84.847 STICK
2403. HOCOXX(65) + HCOOH(7) ⇔ SX(321) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(156.791,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 153.2 to 156.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.63
S298 (cal/mol*K) = -25.44
G298 (kcal/mol) = 44.21
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(321); HOCOXX(65), SX(321); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 153.2 to 156.8 kJ/mol to match endothermicity of reaction. HOCOXX(65)+HCOOH(7)=SX(321) 5.000e-02 0.000 37.474 STICK
2404. HOCOXX(65) + HCOOH(7) ⇔ SX(322) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(427.874,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 427.1 to 427.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.09
S298 (cal/mol*K) = -19.18
G298 (kcal/mol) = 107.81
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(322); HOCOXX(65), SX(322); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 427.1 to 427.9 kJ/mol to match endothermicity of reaction. HOCOXX(65)+HCOOH(7)=SX(322) 5.000e-02 0.000 102.264 STICK
2405. HOCOXX(65) + HCOOCH3(9) ⇔ SX(783) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(159.8,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 156.6 to 159.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.44
S298 (cal/mol*K) = -27.43
G298 (kcal/mol) = 45.61
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(783); HOCOXX(65), SX(783); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 156.6 to 159.8 kJ/mol to match endothermicity of reaction. HOCOXX(65)+HCOOCH3(9)=SX(783) 5.000e-02 0.000 38.193 STICK
2406. HOCOXX(65) + HCOOCH3(9) ⇔ SX(784) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(430.884,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 430.5 to 430.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.90
S298 (cal/mol*K) = -21.17
G298 (kcal/mol) = 109.21
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(784); HOCOXX(65), SX(784); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 430.5 to 430.9 kJ/mol to match endothermicity of reaction. HOCOXX(65)+HCOOCH3(9)=SX(784) 5.000e-02 0.000 102.984 STICK
2407. HO2X(187) + COXX(63) ⇔ O*(11) + HOCOXX(65) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -49.40
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = -48.03
! Template reaction: Surface_Abstraction ! Flux pairs: COXX(63), HOCOXX(65); HO2X(187), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(187)+COXX(63)=O*(11)+HOCOXX(65) 4.400000e+22 0.101 10.134
2408. O2X2(185) + CHOX(181) ⇔ O*(11) + HOCOXX(65) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -64.28
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = -63.99
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX(181), HOCOXX(65); O2X2(185), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(185)+CHOX(181)=O*(11)+HOCOXX(65) 8.800000e+22 0.101 10.134
2409. SX(808) ⇔ O*(11) + HOCOXX(65) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+8.7+10.0+10.7
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(73.8239,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 73.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.13
S298 (cal/mol*K) = -1.80
G298 (kcal/mol) = 18.66
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(808), HOCOXX(65); SX(808), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 73.8 kJ/mol to match endothermicity of reaction. SX(808)=O*(11)+HOCOXX(65) 1.792000e+11 0.422 17.644
2410. X(1) + SX(809) ⇔ O*(11) + HOCOXX(65) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -88.19
S298 (cal/mol*K) = -10.90
G298 (kcal/mol) = -84.94
! Template reaction: Surface_Dissociation ! Flux pairs: SX(809), HOCOXX(65); SX(809), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(809)=O*(11)+HOCOXX(65) 2.250000e+20 0.188 7.075
2411. H2O2X(191) + COXX(63) ⇔ OH*(12) + HOCOXX(65) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [HO-OH;*#C] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -35.42
S298 (cal/mol*K) = -8.89
G298 (kcal/mol) = -32.77
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: COXX(63), HOCOXX(65); H2O2X(191), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [HO-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O2X(191)+COXX(63)=OH*(12)+HOCOXX(65) 8.140000e+24 -0.274 52.199
2412. X(1) + SX(810) ⇔ OH*(12) + HOCOXX(65) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.8+4.0+9.2+11.8
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(303.386,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-OH;VacantSite Exact match found for rate rule [C-OH;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 72.51
S298 (cal/mol*K) = 5.08
G298 (kcal/mol) = 71.00
! Template reaction: Surface_Dissociation ! Flux pairs: SX(810), OH*(12); SX(810), HOCOXX(65); ! From training reaction 4 used for C-OH;VacantSite ! Exact match found for rate rule [C-OH;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(810)=OH*(12)+HOCOXX(65) 2.920000e+24 -0.213 72.511
2413. H2O*(13) + HOCOXX(65) ⇔ H*(10) + SX(810) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -53.88
S298 (cal/mol*K) = -17.89
G298 (kcal/mol) = -48.55
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(810); H2O*(13), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+HOCOXX(65)=H*(10)+SX(810) 4.782614e+24 -0.188 37.177
2414. O*(11) + SX(811) ⇔ CO*(14) + HOCOXX(65) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -96.03
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -94.82
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), HOCOXX(65); SX(811), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(811)=CO*(14)+HOCOXX(65) 5.296934e+21 -0.037 14.364
2416. SX(812) ⇔ CO*(14) + HOCOXX(65) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -43.34
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = -40.65
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(812), HOCOXX(65); SX(812), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(812)=CO*(14)+HOCOXX(65) 8.960000e+10 0.422 0.000
2417. X(1) + SX(813) ⇔ CO*(14) + HOCOXX(65) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -48.09
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -46.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(813), HOCOXX(65); SX(813), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(813)=CO*(14)+HOCOXX(65) 1.460000e+24 -0.213 12.978
2418. CO*(14) + HOCOXX(65) ⇔ X(1) + SX(284) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.6-4.5+2.8+6.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(421.745,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 421.4 to 421.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 100.71
S298 (cal/mol*K) = 17.77
G298 (kcal/mol) = 95.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCOXX(65), SX(284); CO*(14), SX(284); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 421.4 to 421.7 kJ/mol to match endothermicity of reaction. CO*(14)+HOCOXX(65)=X(1)+SX(284) 3.048000e+21 0.000 100.799
2419. CO2*(15) + HOCOXX(65) ⇔ X(1) + SX(806) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+11.5+14.0+15.3
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(151.488,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 148.9 to 151.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.60
S298 (cal/mol*K) = -6.05
G298 (kcal/mol) = 37.40
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCOXX(65), SX(806); CO2*(15), SX(806); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 148.9 to 151.5 kJ/mol to match endothermicity of reaction. CO2*(15)+HOCOXX(65)=X(1)+SX(806) 6.250000e+24 -0.475 36.206
2420. CO2*(15) + HOCOXX(65) ⇔ X(1) + SX(807) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.7-1.7+5.2+8.7
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(404.195,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 403.0 to 404.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.32
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = 98.15
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCOXX(65), SX(807); CO2*(15), SX(807); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 403.0 to 404.2 kJ/mol to match endothermicity of reaction. CO2*(15)+HOCOXX(65)=X(1)+SX(807) 6.250000e+24 -0.475 96.605
2421. CO2*(15) + HOCOXX(65) ⇔ O*(11) + SX(814) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+10.0+12.2+13.3
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(125.092,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 29.90
S298 (cal/mol*K) = -0.94
G298 (kcal/mol) = 30.18
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(814); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HOCOXX(65)=O*(11)+SX(814) 3.690000e+20 0.000 29.898
2422. CO2*(15) + HOCOXX(65) ⇔ COXX(63) + CHO3X(104) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+14.9+15.5+15.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(31.6774,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -5.03
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -2.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HOCOXX(65), CHO3X(104); CO2*(15), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HOCOXX(65)=COXX(63)+CHO3X(104) 3.690000e+20 0.000 7.571
2423. CO2*(15) + HOCOXX(65) ⇔ CO3X2(278) + CHOX(181) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+8.4+11.1+12.5
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(156.718,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 37.46
S298 (cal/mol*K) = -1.51
G298 (kcal/mol) = 37.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HOCOXX(65), CO3X2(278); CO2*(15), CHOX(181); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HOCOXX(65)=CO3X2(278)+CHOX(181) 3.690000e+20 0.000 37.456
2424. CO2*(15) + HOCOXX(65) ⇔ O*(11) + SX(813) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.4+4.6+8.6+10.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(229.777,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 229.3 to 229.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.80
S298 (cal/mol*K) = -9.53
G298 (kcal/mol) = 57.64
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(813); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 229.3 to 229.8 kJ/mol to match endothermicity of reaction. CO2*(15)+HOCOXX(65)=O*(11)+SX(813) 3.690000e+20 0.000 54.918
2425. CO2*(15) + HOCOXX(65) ⇔ COXX(63) + CHO3X(105) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.5-0.5+5.2+8.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(326.014,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 77.92
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = 79.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HOCOXX(65), CHO3X(105); CO2*(15), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HOCOXX(65)=COXX(63)+CHO3X(105) 3.690000e+20 0.000 77.919
2426. CO2*(15) + HOCOXX(65) ⇔ CO3X2(279) + CHOX(181) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.5-7.0+0.9+4.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(450.314,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 107.63
S298 (cal/mol*K) = 2.18
G298 (kcal/mol) = 106.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HOCOXX(65), CO3X2(279); CO2*(15), CHOX(181); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+HOCOXX(65)=CO3X2(279)+CHOX(181) 3.690000e+20 0.000 107.628
2427. X(1) + SX(815) ⇔ HCO*(16) + HOCOXX(65) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+10.3+13.0+14.4
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(158.185,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 37.81
S298 (cal/mol*K) = 4.11
G298 (kcal/mol) = 36.58
! Template reaction: Surface_Dissociation ! Flux pairs: SX(815), HCO*(16); SX(815), HOCOXX(65); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(815)=HCO*(16)+HOCOXX(65) 7.359755e+22 -0.106 37.807
2428. HCO*(16) + HOCOXX(65) ⇔ X(1) + SX(346) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.5-10.5-1.2+3.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(535.462,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 535.3 to 535.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 127.93
S298 (cal/mol*K) = 4.40
G298 (kcal/mol) = 126.62
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCOXX(65), SX(346); HCO*(16), SX(346); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 535.3 to 535.5 kJ/mol to match endothermicity of reaction. HCO*(16)+HOCOXX(65)=X(1)+SX(346) 3.048000e+21 0.000 127.979
2429. HCOO*(17) + HOCOXX(65) ⇔ O*(11) + SX(815) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -28.18
S298 (cal/mol*K) = 1.67
G298 (kcal/mol) = -28.68
! Template reaction: Surface_Abstraction ! Flux pairs: HCOO*(17), O*(11); HOCOXX(65), SX(815); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCOO*(17)+HOCOXX(65)=O*(11)+SX(815) 1.390000e+21 0.101 4.541
2430. COXX(63) + SX(195) ⇔ HCOO*(17) + HOCOXX(65) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -53.56
S298 (cal/mol*K) = -9.24
G298 (kcal/mol) = -50.81
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(195), HOCOXX(65); COXX(63), HCOO*(17); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW COXX(63)+SX(195)=HCOO*(17)+HOCOXX(65) 4.070000e+24 -0.274 52.199
2431. X(1) + SX(816) ⇔ HCOO*(17) + HOCOXX(65) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+10.2+13.3+14.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(177.8,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 42.50
S298 (cal/mol*K) = -9.73
G298 (kcal/mol) = 45.39
! Template reaction: Surface_Dissociation ! Flux pairs: SX(816), HCOO*(17); SX(816), HOCOXX(65); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(816)=HCOO*(17)+HOCOXX(65) 1.460000e+24 -0.213 42.495
2432. COOH*(18) + HOCOXX(65) ⇔ CO*(14) + SX(810) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -67.19
S298 (cal/mol*K) = -11.15
G298 (kcal/mol) = -63.87
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), CO*(14); HOCOXX(65), SX(810); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction COOH*(18)+HOCOXX(65)=CO*(14)+SX(810) 1.390000e+21 0.101 4.541
2433. COXX(63) + SX(198) ⇔ COOH*(18) + HOCOXX(65) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+14.0+16.0+17.1
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(117.257,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 113.2 to 117.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.06
S298 (cal/mol*K) = 3.78
G298 (kcal/mol) = 25.94
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(198), HOCOXX(65); COXX(63), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 113.2 to 117.3 kJ/mol to match endothermicity of reaction. COXX(63)+SX(198)=COOH*(18)+HOCOXX(65) 2.810000e+24 -0.101 28.025
2434. X(1) + SX(817) ⇔ COOH*(18) + HOCOXX(65) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4+7.6+11.2+13.0
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(210.308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 50.26
S298 (cal/mol*K) = 6.97
G298 (kcal/mol) = 48.19
! Template reaction: Surface_Dissociation ! Flux pairs: SX(817), COOH*(18); SX(817), HOCOXX(65); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(817)=COOH*(18)+HOCOXX(65) 7.359755e+22 -0.106 50.265
2435. COOH*(18) + HOCOXX(65) ⇔ X(1) + SX(818) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.0-11.2-1.7+3.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(549.955,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 131.44
S298 (cal/mol*K) = 0.98
G298 (kcal/mol) = 131.15
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCOXX(65), SX(818); COOH*(18), SX(818); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+HOCOXX(65)=X(1)+SX(818) 3.048000e+21 0.000 131.442
2436. HOCOXX(65) + HCOOH*(19) ⇔ OH*(12) + SX(815) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.35
S298 (cal/mol*K) = -4.93
G298 (kcal/mol) = -16.87
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(815); HOCOXX(65), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW HOCOXX(65)+HCOOH*(19)=OH*(12)+SX(815) 4.070000e+24 -0.274 52.199
2437. HOCOXX(65) + HCOOH*(19) ⇔ HCO*(16) + SX(810) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -53.05
S298 (cal/mol*K) = -5.91
G298 (kcal/mol) = -51.29
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(810); HOCOXX(65), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW HOCOXX(65)+HCOOH*(19)=HCO*(16)+SX(810) 1.405000e+24 -0.101 22.156
2438. HOCOXX(65) + HCOOH*(19) ⇔ H*(10) + SX(817) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -40.38
S298 (cal/mol*K) = -8.28
G298 (kcal/mol) = -37.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(817); HOCOXX(65), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+HCOOH*(19)=H*(10)+SX(817) 2.391307e+24 -0.188 37.177
2439. HOCOXX(65) + HCOOH*(19) ⇔ H*(10) + SX(816) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -36.08
S298 (cal/mol*K) = -1.30
G298 (kcal/mol) = -35.69
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(816); HOCOXX(65), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+HCOOH*(19)=H*(10)+SX(816) 2.391307e+24 -0.188 37.177
2440. HOCOXX(65) + HCOOH*(19) ⇔ X(1) + SX(321) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.1+11.7+13.5
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(209.216,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 205.7 to 209.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.18
S298 (cal/mol*K) = 7.70
G298 (kcal/mol) = 46.88
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCOXX(65), SX(321); HCOOH*(19), SX(321); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 205.7 to 209.2 kJ/mol to match endothermicity of reaction. HOCOXX(65)+HCOOH*(19)=X(1)+SX(321) 3.125000e+24 -0.475 50.004
2441. HOCOXX(65) + HCOOH*(19) ⇔ X(1) + SX(322) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.0-6.0+2.3+6.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(480.299,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 479.6 to 480.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 114.64
S298 (cal/mol*K) = 13.96
G298 (kcal/mol) = 110.48
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCOXX(65), SX(322); HCOOH*(19), SX(322); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 479.6 to 480.3 kJ/mol to match endothermicity of reaction. HOCOXX(65)+HCOOH*(19)=X(1)+SX(322) 3.125000e+24 -0.475 114.794
2442. HOCOXX(65) + HCOOH*(19) ⇔ O*(11) + SX(819) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.8+3.2+7.6+9.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(249.638,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 59.67
S298 (cal/mol*K) = 10.19
G298 (kcal/mol) = 56.63
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(819); HOCOXX(65), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+HCOOH*(19)=O*(11)+SX(819) 1.845000e+20 0.000 59.665
2443. HOCOXX(65) + HCOOH*(19) ⇔ COXX(63) + SX(153) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.6+13.4+14.4+14.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(54.0227,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.68
S298 (cal/mol*K) = 7.17
G298 (kcal/mol) = 5.55
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(153); HOCOXX(65), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+HCOOH*(19)=COXX(63)+SX(153) 1.845000e+20 0.000 12.912
2444. HOCOXX(65) + HCOOH*(19) ⇔ CHOX(181) + SX(286) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.2+13.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(116.74,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 115.5 to 116.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.61
S298 (cal/mol*K) = 13.60
G298 (kcal/mol) = 23.56
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(286); HOCOXX(65), CHOX(181); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 115.5 to 116.7 kJ/mol to match endothermicity of reaction. HOCOXX(65)+HCOOH*(19)=CHOX(181)+SX(286) 1.845000e+20 0.000 27.902
2445. HOCOXX(65) + HCOOH*(19) ⇔ O*(11) + SX(820) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.6+3.3+7.6+9.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(247.859,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 247.5 to 247.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.16
S298 (cal/mol*K) = 9.43
G298 (kcal/mol) = 56.35
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(820); HOCOXX(65), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 247.5 to 247.9 kJ/mol to match endothermicity of reaction. HOCOXX(65)+HCOOH*(19)=O*(11)+SX(820) 1.845000e+20 0.000 59.240
2446. HOCOXX(65) + HCOOH*(19) ⇔ COXX(63) + SX(154) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.8-1.3+4.6+7.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(335.431,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 80.17
S298 (cal/mol*K) = 6.73
G298 (kcal/mol) = 78.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(154); HOCOXX(65), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+HCOOH*(19)=COXX(63)+SX(154) 1.845000e+20 0.000 80.170
2447. HOCOXX(65) + HCOOH*(19) ⇔ CHOX(181) + SX(288) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.4-4.6+2.4+5.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(398.896,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 95.34
S298 (cal/mol*K) = 13.19
G298 (kcal/mol) = 91.41
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HCOOH*(19), SX(288); HOCOXX(65), CHOX(181); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+HCOOH*(19)=CHOX(181)+SX(288) 1.845000e+20 0.000 95.339
2448. HOCOXX(65) + CH2O*(20) ⇔ H*(10) + SX(815) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -43.26
S298 (cal/mol*K) = -19.05
G298 (kcal/mol) = -37.59
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(815); CH2O*(20), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+CH2O*(20)=H*(10)+SX(815) 4.782614e+24 -0.188 37.177
2449. HOCOXX(65) + CH2O*(20) ⇔ X(1) + SX(390) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+12.5+14.6+15.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(126.253,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 123.6 to 126.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.54
S298 (cal/mol*K) = -13.65
G298 (kcal/mol) = 33.61
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCOXX(65), SX(390); CH2O*(20), SX(390); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 123.6 to 126.3 kJ/mol to match endothermicity of reaction. HOCOXX(65)+CH2O*(20)=X(1)+SX(390) 3.125000e+24 -0.475 30.175
2450. HOCOXX(65) + CH2O*(20) ⇔ X(1) + SX(391) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.0-2.0+4.9+8.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(404.205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 403.8 to 404.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.52
S298 (cal/mol*K) = -2.86
G298 (kcal/mol) = 97.37
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCOXX(65), SX(391); CH2O*(20), SX(391); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 403.8 to 404.2 kJ/mol to match endothermicity of reaction. HOCOXX(65)+CH2O*(20)=X(1)+SX(391) 3.125000e+24 -0.475 96.607
2451. HOCOXX(65) + CH2O*(20) ⇔ O*(11) + SX(417) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+6.3+9.6+11.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(191.039,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 45.66
S298 (cal/mol*K) = -6.44
G298 (kcal/mol) = 47.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(417); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+CH2O*(20)=O*(11)+SX(417) 1.845000e+20 0.000 45.659
2452. HOCOXX(65) + CH2O*(20) ⇔ CHOX(181) + SX(290) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+13.2+14.2+14.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(59.0554,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.55
S298 (cal/mol*K) = -7.22
G298 (kcal/mol) = 12.70
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(290); CH2O*(20), CHOX(181); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+CH2O*(20)=CHOX(181)+SX(290) 1.845000e+20 0.000 14.115
2453. HOCOXX(65) + CH2O*(20) ⇔ O*(11) + SX(821) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+11.6+13.1+13.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(89.5471,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 21.40
S298 (cal/mol*K) = -13.35
G298 (kcal/mol) = 25.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(821); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+CH2O*(20)=O*(11)+SX(821) 1.845000e+20 0.000 21.402
2454. HOCOXX(65) + CH2O*(20) ⇔ COXX(63) + CH3O2X(51) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.8+2.7+7.3+9.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(258.9,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 61.88
S298 (cal/mol*K) = -13.75
G298 (kcal/mol) = 65.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HOCOXX(65), CH3O2X(51); CH2O*(20), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+CH2O*(20)=COXX(63)+CH3O2X(51) 1.845000e+20 0.000 61.878
2455. HOCOXX(65) + CH2O*(20) ⇔ CHOX(181) + SX(292) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.5-0.6+5.0+7.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(323.292,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 322.4 to 323.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.05
S298 (cal/mol*K) = -7.29
G298 (kcal/mol) = 79.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(292); CH2O*(20), CHOX(181); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 322.4 to 323.3 kJ/mol to match endothermicity of reaction. HOCOXX(65)+CH2O*(20)=CHOX(181)+SX(292) 1.845000e+20 0.000 77.269
2456. HOCOXX(65) + CH3O*(21) ⇔ O*(11) + SX(822) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -71.45
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -69.98
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O*(21), O*(11); HOCOXX(65), SX(822); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOXX(65)+CH3O*(21)=O*(11)+SX(822) 1.390000e+21 0.101 4.541
2457. COXX(63) + SX(200) ⇔ HOCOXX(65) + CH3O*(21) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -50.66
S298 (cal/mol*K) = -29.32
G298 (kcal/mol) = -41.92
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(200), HOCOXX(65); COXX(63), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW COXX(63)+SX(200)=HOCOXX(65)+CH3O*(21) 4.070000e+24 -0.274 52.199
2458. X(1) + SX(823) ⇔ HOCOXX(65) + CH3O*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.7+4.9+9.7+12.2
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(279.898,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 66.90
S298 (cal/mol*K) = 1.98
G298 (kcal/mol) = 66.31
! Template reaction: Surface_Dissociation ! Flux pairs: SX(823), CH3O*(21); SX(823), HOCOXX(65); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(823)=HOCOXX(65)+CH3O*(21) 1.460000e+24 -0.213 66.897
2459. HOCOXX(65) + CH3O2*(22) ⇔ O*(11) + SX(824) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -56.15
S298 (cal/mol*K) = -9.66
G298 (kcal/mol) = -53.28
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2*(22), O*(11); HOCOXX(65), SX(824); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOXX(65)+CH3O2*(22)=O*(11)+SX(824) 1.390000e+21 0.101 4.541
2460. COXX(63) + SX(202) ⇔ HOCOXX(65) + CH3O2*(22) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -54.83
S298 (cal/mol*K) = -24.75
G298 (kcal/mol) = -47.46
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(202), CH3O2*(22); COXX(63), HOCOXX(65); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW COXX(63)+SX(202)=HOCOXX(65)+CH3O2*(22) 4.070000e+24 -0.274 52.199
2461. CH2O*(20) + SX(810) ⇔ HOCOXX(65) + CH3O2*(22) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.4+3.1+7.6+9.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(258.127,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 61.69
S298 (cal/mol*K) = -5.88
G298 (kcal/mol) = 63.45
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(810), CH3O2*(22); CH2O*(20), HOCOXX(65); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(810)=HOCOXX(65)+CH3O2*(22) 3.690000e+20 0.000 61.694
2462. X(1) + SX(825) ⇔ HOCOXX(65) + CH3O2*(22) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+5.7+10.2+12.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(265.536,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 63.46
S298 (cal/mol*K) = 10.31
G298 (kcal/mol) = 60.39
! Template reaction: Surface_Dissociation ! Flux pairs: SX(825), CH3O2*(22); SX(825), HOCOXX(65); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(825)=HOCOXX(65)+CH3O2*(22) 1.460000e+24 -0.213 63.465
2463. HOCOXX(65) + CH3OH*(23) ⇔ OH*(12) + SX(822) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -54.25
S298 (cal/mol*K) = -11.53
G298 (kcal/mol) = -50.81
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(822); CH3OH*(23), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW HOCOXX(65)+CH3OH*(23)=OH*(12)+SX(822) 4.070000e+24 -0.274 52.199
2464. HOCOXX(65) + CH3OH*(23) ⇔ SX(810) + CH3X(35) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -54.44
S298 (cal/mol*K) = -10.80
G298 (kcal/mol) = -51.22
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(810); CH3OH*(23), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW HOCOXX(65)+CH3OH*(23)=SX(810)+CH3X(35) 1.405000e+24 -0.101 22.156
2465. HOCOXX(65) + CH3OH*(23) ⇔ H*(10) + SX(824) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -48.46
S298 (cal/mol*K) = -9.67
G298 (kcal/mol) = -45.58
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(824); CH3OH*(23), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+CH3OH*(23)=H*(10)+SX(824) 7.173922e+24 -0.188 37.177
2466. HOCOXX(65) + CH3OH*(23) ⇔ H*(10) + SX(823) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -53.12
S298 (cal/mol*K) = -13.02
G298 (kcal/mol) = -49.24
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(823); CH3OH*(23), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+CH3OH*(23)=H*(10)+SX(823) 2.391307e+24 -0.188 37.177
2467. O*(11) + SX(826) ⇔ COXX(63) + HOCOXX(65) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -100.53
S298 (cal/mol*K) = -9.48
G298 (kcal/mol) = -97.70
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), HOCOXX(65); SX(826), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(826)=COXX(63)+HOCOXX(65) 5.296934e+21 -0.037 14.364
2468. COXX(63) + HOCOXX(65) ⇔ CO2X3(270) + CHOX(181) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.00
S298 (cal/mol*K) = -2.94
G298 (kcal/mol) = -37.12
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOXX(65), CHOX(181); COXX(63), CO2X3(270); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction COXX(63)+HOCOXX(65)=CO2X3(270)+CHOX(181) 4.400000e+22 0.101 10.134
2469. O*(11) + SX(827) ⇔ COXX(63) + HOCOXX(65) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -108.01
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = -105.76
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), COXX(63); SX(827), HOCOXX(65); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(827)=COXX(63)+HOCOXX(65) 5.296934e+21 -0.037 14.364
2470. CX(33) + SX(808) ⇔ COXX(63) + HOCOXX(65) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -40.22
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = -39.35
! Template reaction: Surface_Abstraction ! Flux pairs: CX(33), COXX(63); SX(808), HOCOXX(65); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(33)+SX(808)=COXX(63)+HOCOXX(65) 4.860000e+21 -0.312 28.418
2471. SX(828) ⇔ COXX(63) + HOCOXX(65) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -20.36
S298 (cal/mol*K) = -14.44
G298 (kcal/mol) = -16.06
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(828), HOCOXX(65); SX(828), COXX(63); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(828)=COXX(63)+HOCOXX(65) 8.960000e+10 0.422 0.000
2472. X(1) + SX(829) ⇔ COXX(63) + HOCOXX(65) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -41.46
S298 (cal/mol*K) = -7.98
G298 (kcal/mol) = -39.08
! Template reaction: Surface_Dissociation ! Flux pairs: SX(829), HOCOXX(65); SX(829), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(829)=COXX(63)+HOCOXX(65) 1.460000e+24 -0.213 12.978
2473. X(1) + SX(830) ⇔ COXX(63) + HOCOXX(65) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -14.81
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -12.75
! Template reaction: Surface_Dissociation ! Flux pairs: SX(830), COXX(63); SX(830), HOCOXX(65); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(830)=COXX(63)+HOCOXX(65) 1.460000e+24 -0.213 12.978
2474. O*(11) + SX(831) ⇔ HOCOXX(65) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -67.45
S298 (cal/mol*K) = -11.81
G298 (kcal/mol) = -63.93
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(56); SX(831), HOCOXX(65); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(831)=HOCOXX(65)+SX(56) 5.296934e+21 -0.037 14.364
2475. HOCOXX(65) + SX(56) ⇔ CHOX2(64) + SX(810) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.78
S298 (cal/mol*K) = -2.15
G298 (kcal/mol) = -1.14
! Template reaction: Surface_Abstraction ! Flux pairs: SX(56), CHOX2(64); HOCOXX(65), SX(810); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction HOCOXX(65)+SX(56)=CHOX2(64)+SX(810) 1.390000e+21 0.101 4.541
2476. SX(808) + CH2OX(57) ⇔ HOCOXX(65) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -52.78
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = -51.11
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), SX(56); SX(808), HOCOXX(65); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(808)+CH2OX(57)=HOCOXX(65)+SX(56) 2.780000e+21 0.101 4.541
2477. X(1) + SX(832) ⇔ HOCOXX(65) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.0+16.8+17.3+17.6
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(33.9317,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 8.11
S298 (cal/mol*K) = -16.32
G298 (kcal/mol) = 12.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(832), SX(56); SX(832), HOCOXX(65); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(832)=HOCOXX(65)+SX(56) 7.359755e+22 -0.106 8.110
2478. X(1) + SX(833) ⇔ HOCOXX(65) + SX(56) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 3.23
S298 (cal/mol*K) = -10.26
G298 (kcal/mol) = 6.29
! Template reaction: Surface_Dissociation ! Flux pairs: SX(833), SX(56); SX(833), HOCOXX(65); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(833)=HOCOXX(65)+SX(56) 1.460000e+24 -0.213 12.978
2479. O*(11) + SX(834) ⇔ CHOX2(64) + HOCOXX(65) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -92.34
S298 (cal/mol*K) = -17.08
G298 (kcal/mol) = -87.25
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), HOCOXX(65); SX(834), CHOX2(64); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(834)=CHOX2(64)+HOCOXX(65) 5.296934e+21 -0.037 14.364
2481. CHOX2(64) + HOCOXX(65) ⇔ CHOX(181) + SX(336) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = 0.78
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -0.16
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOXX(65), CHOX(181); CHOX2(64), SX(336); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHOX2(64)+HOCOXX(65)=CHOX(181)+SX(336) 1.390000e+21 0.101 4.541
2482. O*(11) + SX(835) ⇔ CHOX2(64) + HOCOXX(65) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -74.27
S298 (cal/mol*K) = -10.18
G298 (kcal/mol) = -71.24
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CHOX2(64); SX(835), HOCOXX(65); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(835)=CHOX2(64)+HOCOXX(65) 5.296934e+21 -0.037 14.364
2483. CHOX2(64) + HOCOXX(65) ⇔ CHX(34) + SX(808) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -3.46
S298 (cal/mol*K) = -0.26
G298 (kcal/mol) = -3.38
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), CHX(34); HOCOXX(65), SX(808); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHOX2(64)+HOCOXX(65)=CHX(34)+SX(808) 1.390000e+21 0.101 4.541
2485. SX(836) ⇔ CHOX2(64) + HOCOXX(65) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -13.67
S298 (cal/mol*K) = -7.73
G298 (kcal/mol) = -11.36
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(836), HOCOXX(65); SX(836), CHOX2(64); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(836)=CHOX2(64)+HOCOXX(65) 8.960000e+10 0.422 0.000
2486. X(1) + SX(837) ⇔ CHOX2(64) + HOCOXX(65) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+12.9+15.1+16.1
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(127.414,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 30.45
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = 31.96
! Template reaction: Surface_Dissociation ! Flux pairs: SX(837), HOCOXX(65); SX(837), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(837)=CHOX2(64)+HOCOXX(65) 1.460000e+24 -0.213 30.453
2487. X(1) + SX(838) ⇔ CHOX2(64) + HOCOXX(65) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+14.2+15.9+16.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(101.997,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 24.38
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = 26.44
! Template reaction: Surface_Dissociation ! Flux pairs: SX(838), CHOX2(64); SX(838), HOCOXX(65); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(838)=CHOX2(64)+HOCOXX(65) 1.460000e+24 -0.213 24.378
2488. HOCOXX(65) + CH3OX(49) ⇔ CH2X(36) + SX(810) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -34.05
S298 (cal/mol*K) = -8.01
G298 (kcal/mol) = -31.67
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(49), CH2X(36); HOCOXX(65), SX(810); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction HOCOXX(65)+CH3OX(49)=CH2X(36)+SX(810) 1.390000e+21 0.101 4.541
2489. HOCOXX(65) + CH3OX(49) ⇔ CH2OX(57) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -28.91
S298 (cal/mol*K) = -3.03
G298 (kcal/mol) = -28.01
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(49), CH2OX(57); HOCOXX(65), SX(56); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction HOCOXX(65)+CH3OX(49)=CH2OX(57)+SX(56) 2.780000e+21 0.101 4.541
2490. COXX(63) + SX(184) ⇔ HOCOXX(65) + CH3OX(49) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.49
S298 (cal/mol*K) = -29.46
G298 (kcal/mol) = 6.29
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(184), HOCOXX(65); COXX(63), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(184)=HOCOXX(65)+CH3OX(49) 2.810000e+24 -0.101 22.156
2491. X(1) + SX(824) ⇔ HOCOXX(65) + CH3OX(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+7.9+11.5+13.2
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(203.153,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 48.55
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 48.90
! Template reaction: Surface_Dissociation ! Flux pairs: SX(824), CH3OX(49); SX(824), HOCOXX(65); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(824)=HOCOXX(65)+CH3OX(49) 7.359755e+22 -0.106 48.555
2492. O*(11) + SX(839) ⇔ HOCOXX(65) + CH2OX2(55) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.47
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = -7.53
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), CH2OX2(55); SX(839), HOCOXX(65); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(839)=HOCOXX(65)+CH2OX2(55) 5.296934e+21 -0.037 14.364
2493. HOCOXX(65) + CH2OX2(55) ⇔ SX(808) + CH2X(36) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -3.40
S298 (cal/mol*K) = -2.32
G298 (kcal/mol) = -2.71
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(55), CH2X(36); HOCOXX(65), SX(808); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction HOCOXX(65)+CH2OX2(55)=SX(808)+CH2X(36) 1.390000e+21 0.101 4.541
2494. X(1) + SX(840) ⇔ HOCOXX(65) + CH2OX2(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+5.2+9.6+11.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(256.315,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 61.26
S298 (cal/mol*K) = -6.02
G298 (kcal/mol) = 63.06
! Template reaction: Surface_Dissociation ! Flux pairs: SX(840), CH2OX2(55); SX(840), HOCOXX(65); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(840)=HOCOXX(65)+CH2OX2(55) 7.359755e+22 -0.106 61.261
2495. X(1) + SX(841) ⇔ HOCOXX(65) + CH2OX2(55) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3+2.1+7.8+10.7
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(334.309,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 79.90
S298 (cal/mol*K) = -2.68
G298 (kcal/mol) = 80.70
! Template reaction: Surface_Dissociation ! Flux pairs: SX(841), CH2OX2(55); SX(841), HOCOXX(65); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(841)=HOCOXX(65)+CH2OX2(55) 1.460000e+24 -0.213 79.902
2496. HOCOXX(65) + SX(387) ⇔ O*(11) + SX(630) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -67.66
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = -65.98
! Template reaction: Surface_Abstraction ! Flux pairs: SX(387), O*(11); HOCOXX(65), SX(630); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOXX(65)+SX(387)=O*(11)+SX(630) 1.390000e+21 0.101 4.541
2497. HOCOXX(65) + SX(387) ⇔ CO*(14) + SX(840) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -57.26
S298 (cal/mol*K) = -6.16
G298 (kcal/mol) = -55.42
! Template reaction: Surface_Abstraction ! Flux pairs: SX(387), CO*(14); HOCOXX(65), SX(840); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOXX(65)+SX(387)=CO*(14)+SX(840) 1.390000e+21 0.101 4.541
2498. CH2O*(20) + SX(812) ⇔ HOCOXX(65) + SX(387) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -42.03
S298 (cal/mol*K) = -17.42
G298 (kcal/mol) = -36.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(812), SX(387); CH2O*(20), HOCOXX(65); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(812)=HOCOXX(65)+SX(387) 1.845000e+20 0.000 0.000
2499. SX(808) + SX(418) ⇔ HOCOXX(65) + SX(387) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+14.1+14.9+15.3
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(47.8018,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 4.14
S298 (cal/mol*K) = 3.98
G298 (kcal/mol) = 2.96
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(418), SX(387); SX(808), HOCOXX(65); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW SX(808)+SX(418)=HOCOXX(65)+SX(387) 3.690000e+20 0.000 11.425
2500. X(1) + SX(842) ⇔ HOCOXX(65) + SX(387) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+10.5+13.2+14.5
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(153.956,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 36.80
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 36.03
! Template reaction: Surface_Dissociation ! Flux pairs: SX(842), SX(387); SX(842), HOCOXX(65); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(842)=HOCOXX(65)+SX(387) 7.359755e+22 -0.106 36.796
2501. X(1) + SX(843) ⇔ HOCOXX(65) + SX(387) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0+4.8+9.6+12.1
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(282.786,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 67.59
S298 (cal/mol*K) = 4.13
G298 (kcal/mol) = 66.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(843), SX(387); SX(843), HOCOXX(65); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(843)=HOCOXX(65)+SX(387) 1.460000e+24 -0.213 67.587
2502. HOCOXX(65) + SX(387) ⇔ X(1) + SX(844) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.4-10.5-1.1+3.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(534.904,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 532.7 to 534.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 127.32
S298 (cal/mol*K) = 6.08
G298 (kcal/mol) = 125.51
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCOXX(65), SX(844); SX(387), SX(844); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 532.7 to 534.9 kJ/mol to match endothermicity of reaction. HOCOXX(65)+SX(387)=X(1)+SX(844) 3.048000e+21 0.000 127.845
2503. HOCOXX(65) + SX(421) ⇔ CO*(14) + SX(630) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.27
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -59.07
! Template reaction: Surface_Abstraction ! Flux pairs: SX(421), CO*(14); HOCOXX(65), SX(630); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction HOCOXX(65)+SX(421)=CO*(14)+SX(630) 2.780000e+21 0.101 4.541
2504. SX(812) + SX(418) ⇔ HOCOXX(65) + SX(421) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -63.71
S298 (cal/mol*K) = -1.51
G298 (kcal/mol) = -63.26
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(812), SX(421); SX(418), HOCOXX(65); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(812)+SX(418)=HOCOXX(65)+SX(421) 1.845000e+20 0.000 0.000
2505. X(1) + SX(845) ⇔ HOCOXX(65) + SX(421) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+9.6+12.6+14.1
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(170.732,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 40.81
S298 (cal/mol*K) = 3.76
G298 (kcal/mol) = 39.68
! Template reaction: Surface_Dissociation ! Flux pairs: SX(845), SX(421); SX(845), HOCOXX(65); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(845)=HOCOXX(65)+SX(421) 7.359755e+22 -0.106 40.806
2506. HOCOXX(65) + SX(421) ⇔ X(1) + SX(646) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.7-10.5-1.1+3.7
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(541.102,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 535.6 to 541.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 128.02
S298 (cal/mol*K) = 4.97
G298 (kcal/mol) = 126.54
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCOXX(65), SX(646); SX(421), SX(646); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 535.6 to 541.1 kJ/mol to match endothermicity of reaction. HOCOXX(65)+SX(421)=X(1)+SX(646) 6.096000e+21 0.000 129.327
2507. HOCOXX(65) + SX(213) ⇔ CO*(14) + SX(824) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -57.26
S298 (cal/mol*K) = -6.16
G298 (kcal/mol) = -55.42
! Template reaction: Surface_Abstraction ! Flux pairs: SX(213), CO*(14); HOCOXX(65), SX(824); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOXX(65)+SX(213)=CO*(14)+SX(824) 1.390000e+21 0.101 4.541
2508. COXX(63) + SX(242) ⇔ HOCOXX(65) + SX(213) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.67
S298 (cal/mol*K) = -5.52
G298 (kcal/mol) = 17.32
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(242), SX(213); COXX(63), HOCOXX(65); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COXX(63)+SX(242)=HOCOXX(65)+SX(213) 1.405000e+24 -0.101 22.156
2509. SX(810) + SX(418) ⇔ HOCOXX(65) + SX(213) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+6.2+9.6+11.4
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(198.73,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 47.50
S298 (cal/mol*K) = 4.79
G298 (kcal/mol) = 46.07
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(418), SX(213); SX(810), HOCOXX(65); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW SX(810)+SX(418)=HOCOXX(65)+SX(213) 3.690000e+20 0.000 47.498
2510. SX(56) + SX(494) ⇔ HOCOXX(65) + SX(213) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.1+12.7+13.9+14.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(68.99,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 16.20
S298 (cal/mol*K) = 0.25
G298 (kcal/mol) = 16.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(494), SX(213); SX(56), HOCOXX(65); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW SX(56)+SX(494)=HOCOXX(65)+SX(213) 1.845000e+20 0.000 16.489
2511. X(1) + SX(846) ⇔ HOCOXX(65) + SX(213) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+10.5+13.2+14.5
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(153.956,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 36.80
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 36.03
! Template reaction: Surface_Dissociation ! Flux pairs: SX(846), SX(213); SX(846), HOCOXX(65); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(846)=HOCOXX(65)+SX(213) 7.359755e+22 -0.106 36.796
2512. HOCOXX(65) + SX(213) ⇔ X(1) + SX(847) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.3-11.4-1.8+3.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(552.929,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 550.8 to 552.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 131.65
S298 (cal/mol*K) = 5.79
G298 (kcal/mol) = 129.92
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCOXX(65), SX(847); SX(213), SX(847); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 550.8 to 552.9 kJ/mol to match endothermicity of reaction. HOCOXX(65)+SX(213)=X(1)+SX(847) 3.048000e+21 0.000 132.153
2513. HOCOXX(65) + SX(206) ⇔ CO*(14) + SX(815) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -56.17
S298 (cal/mol*K) = -8.39
G298 (kcal/mol) = -53.67
! Template reaction: Surface_Abstraction ! Flux pairs: SX(206), CO*(14); HOCOXX(65), SX(815); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOXX(65)+SX(206)=CO*(14)+SX(815) 1.390000e+21 0.101 4.541
2514. COXX(63) + SX(224) ⇔ HOCOXX(65) + SX(206) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 16.39
S298 (cal/mol*K) = -11.21
G298 (kcal/mol) = 19.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(224), SX(206); COXX(63), HOCOXX(65); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COXX(63)+SX(224)=HOCOXX(65)+SX(206) 1.405000e+24 -0.101 22.156
2515. SX(56) + C2O2X(205) ⇔ HOCOXX(65) + SX(206) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.8+16.2+16.3+16.4
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(7.77867,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -18.63
S298 (cal/mol*K) = -39.14
G298 (kcal/mol) = -6.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: C2O2X(205), SX(206); SX(56), HOCOXX(65); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW SX(56)+C2O2X(205)=HOCOXX(65)+SX(206) 3.690000e+20 0.000 1.859
2516. X(1) + SX(848) ⇔ HOCOXX(65) + SX(206) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+11.1+13.6+14.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(142.493,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 34.06
S298 (cal/mol*K) = 2.19
G298 (kcal/mol) = 33.40
! Template reaction: Surface_Dissociation ! Flux pairs: SX(848), SX(206); SX(848), HOCOXX(65); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(848)=HOCOXX(65)+SX(206) 7.359755e+22 -0.106 34.057
2517. HOCOXX(65) + SX(206) ⇔ X(1) + SX(849) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-6.8+1.3+5.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(464.81,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 459.8 to 464.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.89
S298 (cal/mol*K) = 8.80
G298 (kcal/mol) = 107.27
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCOXX(65), SX(849); SX(206), SX(849); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 459.8 to 464.8 kJ/mol to match endothermicity of reaction. HOCOXX(65)+SX(206)=X(1)+SX(849) 3.048000e+21 0.000 111.092
2518. HOCOXX(65) + CH4X(66) ⇔ H*(10) + SX(822) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+12.3+15.0+16.3
SurfaceArrhenius(A=(9.56523e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -53.76
S298 (cal/mol*K) = -28.55
G298 (kcal/mol) = -45.25
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: HOCOXX(65), SX(822); CH4X(66), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+CH4X(66)=H*(10)+SX(822) 9.565229e+24 -0.188 37.177
2519. HOCOXX(65) + CH3X(35) ⇔ CH2X(36) + SX(56) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.9+16.9+17.3+17.5
SurfaceArrhenius(A=(4.17e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -35.55
S298 (cal/mol*K) = -9.77
G298 (kcal/mol) = -32.63
! Template reaction: Surface_Abstraction ! Flux pairs: CH3X(35), CH2X(36); HOCOXX(65), SX(56); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction HOCOXX(65)+CH3X(35)=CH2X(36)+SX(56) 4.170000e+21 0.101 4.541
2520. X(1) + SX(822) ⇔ HOCOXX(65) + CH3X(35) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0+2.7+8.0+10.6
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(302.573,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 72.32
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = 70.58
! Template reaction: Surface_Dissociation ! Flux pairs: SX(822), CH3X(35); SX(822), HOCOXX(65); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(822)=HOCOXX(65)+CH3X(35) 7.359755e+22 -0.106 72.317
2521. O*(11) + SX(850) ⇔ HOCOXX(65) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -111.20
S298 (cal/mol*K) = -11.24
G298 (kcal/mol) = -107.85
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), HOCOXX(65); SX(850), SX(440); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(850)=HOCOXX(65)+SX(440) 5.296934e+21 -0.037 14.364
2522. HOCOXX(65) + SX(440) ⇔ COXX(63) + SX(630) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -72.41
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = -71.29
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOXX(65), COXX(63); SX(440), SX(630); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction HOCOXX(65)+SX(440)=COXX(63)+SX(630) 1.390000e+21 0.101 4.541 DUPLICATE
2523. CHOX(181) + SX(627) ⇔ HOCOXX(65) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.83
S298 (cal/mol*K) = -2.02
G298 (kcal/mol) = -11.23
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX(181), HOCOXX(65); SX(627), SX(440); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHOX(181)+SX(627)=HOCOXX(65)+SX(440) 8.800000e+22 0.101 10.134
2524. O*(11) + SX(851) ⇔ HOCOXX(65) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -114.22
S298 (cal/mol*K) = -11.72
G298 (kcal/mol) = -110.73
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(440); SX(851), HOCOXX(65); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(851)=HOCOXX(65)+SX(440) 5.296934e+21 -0.037 14.364
2525. SX(808) + SX(609) ⇔ HOCOXX(65) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.26
S298 (cal/mol*K) = -14.50
G298 (kcal/mol) = -1.94
! Template reaction: Surface_Abstraction ! Flux pairs: SX(609), SX(440); SX(808), HOCOXX(65); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(808)+SX(609)=HOCOXX(65)+SX(440) 8.800000e+22 0.101 10.134
2526. HOCOXX(65) + SX(440) ⇔ COXX(63) + SX(630) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -72.41
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = -71.29
! Template reaction: Surface_Abstraction ! Flux pairs: SX(440), COXX(63); HOCOXX(65), SX(630); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOXX(65)+SX(440)=COXX(63)+SX(630) 1.390000e+21 0.101 4.541 DUPLICATE
2527. HOCOXX(65) + SX(440) ⇔ CO*(14) + SX(852) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -61.27
S298 (cal/mol*K) = 1.66
G298 (kcal/mol) = -61.76
! Template reaction: Surface_Abstraction ! Flux pairs: SX(440), CO*(14); HOCOXX(65), SX(852); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOXX(65)+SX(440)=CO*(14)+SX(852) 1.390000e+21 0.101 4.541
2528. SX(828) + SX(418) ⇔ HOCOXX(65) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -29.59
S298 (cal/mol*K) = -10.54
G298 (kcal/mol) = -26.45
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(828), SX(440); SX(418), HOCOXX(65); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(828)+SX(418)=HOCOXX(65)+SX(440) 1.845000e+20 0.000 0.000
2529. SX(853) ⇔ HOCOXX(65) + SX(440) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -13.25
S298 (cal/mol*K) = -8.83
G298 (kcal/mol) = -10.62
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(853), HOCOXX(65); SX(853), SX(440); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(853)=HOCOXX(65)+SX(440) 8.960000e+10 0.422 0.000
2530. X(1) + SX(854) ⇔ HOCOXX(65) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -80.06
S298 (cal/mol*K) = -5.91
G298 (kcal/mol) = -78.29
! Template reaction: Surface_Dissociation ! Flux pairs: SX(854), HOCOXX(65); SX(854), SX(440); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(854)=HOCOXX(65)+SX(440) 1.460000e+24 -0.213 12.978
2531. X(1) + SX(855) ⇔ HOCOXX(65) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+9.6+12.6+14.1
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(170.732,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 40.81
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = 42.38
! Template reaction: Surface_Dissociation ! Flux pairs: SX(855), SX(440); SX(855), HOCOXX(65); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(855)=HOCOXX(65)+SX(440) 7.359755e+22 -0.106 40.806
2532. X(1) + SX(856) ⇔ HOCOXX(65) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -70.71
S298 (cal/mol*K) = -7.50
G298 (kcal/mol) = -68.48
! Template reaction: Surface_Dissociation ! Flux pairs: SX(856), SX(440); SX(856), HOCOXX(65); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(856)=HOCOXX(65)+SX(440) 1.460000e+24 -0.213 12.978
2533. HOCOXX(65) + SX(440) ⇔ X(1) + SX(857) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -100.6-41.6-21.9-12.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(1130.81,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 1127.6 to 1130.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 269.50
S298 (cal/mol*K) = 10.78
G298 (kcal/mol) = 266.29
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCOXX(65), SX(857); SX(440), SX(857); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 1127.6 to 1130.8 kJ/mol to match endothermicity of reaction. HOCOXX(65)+SX(440)=X(1)+SX(857) 3.048000e+21 0.000 270.269
2534. HOCOXX(65) + SX(62) ⇔ HCOO*(17) + SX(822) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -68.73
S298 (cal/mol*K) = -17.84
G298 (kcal/mol) = -63.42
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(822); HOCOXX(65), HCOO*(17); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(62)=HCOO*(17)+SX(822) 4.070000e+24 -0.274 52.199
2535. HOCOXX(65) + SX(62) ⇔ CH3O*(21) + SX(815) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -25.47
S298 (cal/mol*K) = -11.26
G298 (kcal/mol) = -22.11
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(815); HOCOXX(65), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(62)=CH3O*(21)+SX(815) 4.070000e+24 -0.274 52.199
2536. HOCOXX(65) + SX(62) ⇔ CH3X(35) + SX(816) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -38.91
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -38.23
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(816); HOCOXX(65), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(62)=CH3X(35)+SX(816) 1.405000e+24 -0.101 22.156
2537. HOCOXX(65) + SX(62) ⇔ SX(56) + SX(59) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -51.57
S298 (cal/mol*K) = -11.86
G298 (kcal/mol) = -48.04
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(59); HOCOXX(65), SX(56); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(62)=SX(56)+SX(59) 4.215000e+24 -0.101 22.156
2538. HOCOXX(65) + SX(62) ⇔ HCO*(16) + SX(823) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -54.56
S298 (cal/mol*K) = -9.13
G298 (kcal/mol) = -51.84
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(823); HOCOXX(65), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(62)=HCO*(16)+SX(823) 1.405000e+24 -0.101 22.156
2539. HOCOXX(65) + SX(62) ⇔ SX(56) + SX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -33.63
S298 (cal/mol*K) = -3.11
G298 (kcal/mol) = -32.70
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(60); HOCOXX(65), SX(56); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(62)=SX(56)+SX(60) 1.405000e+24 -0.101 22.156
2540. HOCOXX(65) + SX(62) ⇔ H*(10) + SX(858) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -46.26
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -43.01
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(858); HOCOXX(65), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(62)=H*(10)+SX(858) 7.173922e+24 -0.188 37.177
2541. HOCOXX(65) + SX(62) ⇔ H*(10) + SX(859) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = -11.50
G298 (kcal/mol) = -38.46
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(859); HOCOXX(65), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(62)=H*(10)+SX(859) 2.391307e+24 -0.188 37.177
2542. HOCOXX(65) + SX(62) ⇔ X(1) + SX(783) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.4+8.3+11.8+13.5
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(207.029,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 203.0 to 207.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.53
S298 (cal/mol*K) = 1.40
G298 (kcal/mol) = 48.11
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCOXX(65), SX(783); SX(62), SX(783); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 203.0 to 207.0 kJ/mol to match endothermicity of reaction. HOCOXX(65)+SX(62)=X(1)+SX(783) 3.125000e+24 -0.475 49.481
2543. HOCOXX(65) + SX(62) ⇔ X(1) + SX(784) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.7-5.9+2.3+6.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(478.113,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 476.9 to 478.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 113.99
S298 (cal/mol*K) = 7.66
G298 (kcal/mol) = 111.71
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCOXX(65), SX(784); SX(62), SX(784); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 476.9 to 478.1 kJ/mol to match endothermicity of reaction. HOCOXX(65)+SX(62)=X(1)+SX(784) 3.125000e+24 -0.475 114.272
2544. HOCOXX(65) + SX(62) ⇔ O*(11) + SX(860) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.5+3.4+7.7+9.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(246.927,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 246.9 to 246.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.02
S298 (cal/mol*K) = 3.89
G298 (kcal/mol) = 57.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(860); HOCOXX(65), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 246.9 to 246.9 kJ/mol to match endothermicity of reaction. HOCOXX(65)+SX(62)=O*(11)+SX(860) 1.845000e+20 0.000 59.017
2545. HOCOXX(65) + SX(62) ⇔ COXX(63) + SX(161) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+13.5+14.4+14.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(52.8812,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 7.03
S298 (cal/mol*K) = 2.25
G298 (kcal/mol) = 6.36
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(161); HOCOXX(65), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+SX(62)=COXX(63)+SX(161) 1.845000e+20 0.000 12.639
2546. HOCOXX(65) + SX(62) ⇔ CHOX(181) + SX(742) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+10.3+12.3+13.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(114.554,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 112.8 to 114.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.96
S298 (cal/mol*K) = 7.30
G298 (kcal/mol) = 24.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(742); HOCOXX(65), CHOX(181); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 112.8 to 114.6 kJ/mol to match endothermicity of reaction. HOCOXX(65)+SX(62)=CHOX(181)+SX(742) 1.845000e+20 0.000 27.379
2547. HOCOXX(65) + SX(62) ⇔ O*(11) + SX(861) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+3.4+7.7+9.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(245.673,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 244.8 to 245.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.51
S298 (cal/mol*K) = 3.14
G298 (kcal/mol) = 57.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(861); HOCOXX(65), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 244.8 to 245.7 kJ/mol to match endothermicity of reaction. HOCOXX(65)+SX(62)=O*(11)+SX(861) 1.845000e+20 0.000 58.717
2548. HOCOXX(65) + SX(62) ⇔ COXX(63) + SX(170) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.6-0.7+5.0+7.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(324.317,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 77.51
S298 (cal/mol*K) = -1.74
G298 (kcal/mol) = 78.03
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(170); HOCOXX(65), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+SX(62)=COXX(63)+SX(170) 1.845000e+20 0.000 77.514
2549. HOCOXX(65) + SX(62) ⇔ CHOX(181) + SX(743) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.3-4.0+2.7+6.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(388.643,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 387.8 to 388.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.68
S298 (cal/mol*K) = 4.72
G298 (kcal/mol) = 91.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(743); HOCOXX(65), CHOX(181); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 387.8 to 388.6 kJ/mol to match endothermicity of reaction. HOCOXX(65)+SX(62)=CHOX(181)+SX(743) 1.845000e+20 0.000 92.888
2550. O*(11) + SX(862) ⇔ HOCOXX(65) + SX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -78.44
S298 (cal/mol*K) = -10.11
G298 (kcal/mol) = -75.43
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(58); SX(862), HOCOXX(65); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(862)=HOCOXX(65)+SX(58) 5.296934e+21 -0.037 14.364
2551. HOCOXX(65) + SX(58) ⇔ CHOX2(64) + SX(823) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.83
S298 (cal/mol*K) = -1.06
G298 (kcal/mol) = -1.51
! Template reaction: Surface_Abstraction ! Flux pairs: SX(58), CHOX2(64); HOCOXX(65), SX(823); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction HOCOXX(65)+SX(58)=CHOX2(64)+SX(823) 1.390000e+21 0.101 4.541
2552. SX(808) + C2H4OX(61) ⇔ HOCOXX(65) + SX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -88.08
S298 (cal/mol*K) = -7.98
G298 (kcal/mol) = -85.71
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4OX(61), SX(58); SX(808), HOCOXX(65); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(808)+C2H4OX(61)=HOCOXX(65)+SX(58) 2.780000e+21 0.101 4.541
2553. SX(56) + SX(294) ⇔ HOCOXX(65) + SX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.33
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -1.09
! Template reaction: Surface_Abstraction ! Flux pairs: SX(294), SX(58); SX(56), HOCOXX(65); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(56)+SX(294)=HOCOXX(65)+SX(58) 1.390000e+21 0.101 4.541
2554. X(1) + SX(863) ⇔ HOCOXX(65) + SX(58) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+17.0+17.5+17.7
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(30.5408,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 7.30
S298 (cal/mol*K) = -14.33
G298 (kcal/mol) = 11.57
! Template reaction: Surface_Dissociation ! Flux pairs: SX(863), SX(58); SX(863), HOCOXX(65); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(863)=HOCOXX(65)+SX(58) 7.359755e+22 -0.106 7.299
2555. X(1) + SX(864) ⇔ HOCOXX(65) + SX(58) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 2.42
S298 (cal/mol*K) = -8.27
G298 (kcal/mol) = 4.89
! Template reaction: Surface_Dissociation ! Flux pairs: SX(864), SX(58); SX(864), HOCOXX(65); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(864)=HOCOXX(65)+SX(58) 1.460000e+24 -0.213 12.978
2556. O*(11) + SX(865) ⇔ HOCOXX(65) + HOCOXX(65) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -92.63
S298 (cal/mol*K) = -10.10
G298 (kcal/mol) = -89.62
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), HOCOXX(65); SX(865), HOCOXX(65); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(865)=HOCOXX(65)+HOCOXX(65) 5.296934e+21 -0.037 14.364
2557. HOCOXX(65) + HOCOXX(65) ⇔ COXX(63) + SX(810) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -73.21
S298 (cal/mol*K) = -6.83
G298 (kcal/mol) = -71.17
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOXX(65), COXX(63); HOCOXX(65), SX(810); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction HOCOXX(65)+HOCOXX(65)=COXX(63)+SX(810) 1.390000e+21 0.101 4.541
2558. HOCOXX(65) + HOCOXX(65) ⇔ CHOX(181) + SX(808) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -3.03
S298 (cal/mol*K) = 0.84
G298 (kcal/mol) = -3.28
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOXX(65), CHOX(181); HOCOXX(65), SX(808); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction HOCOXX(65)+HOCOXX(65)=CHOX(181)+SX(808) 1.390000e+21 0.101 4.541
2559. SX(866) ⇔ HOCOXX(65) + HOCOXX(65) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -31.01
S298 (cal/mol*K) = -6.31
G298 (kcal/mol) = -29.14
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(866), HOCOXX(65); SX(866), HOCOXX(65); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(866)=HOCOXX(65)+HOCOXX(65) 8.960000e+10 0.422 0.000
2560. X(1) + SX(867) ⇔ HOCOXX(65) + HOCOXX(65) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+12.4+14.7+15.9
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(136.297,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 32.58
S298 (cal/mol*K) = -4.21
G298 (kcal/mol) = 33.83
! Template reaction: Surface_Dissociation ! Flux pairs: SX(867), HOCOXX(65); SX(867), HOCOXX(65); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(867)=HOCOXX(65)+HOCOXX(65) 1.460000e+24 -0.213 32.576
2561. X(1) + CH3CHO(78) ⇔ SX(225) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -2.40
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -0.34
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: CH3CHO(78), SX(225); X(1), SX(225); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+CH3CHO(78)=SX(225) 1.000e-01 0.000 0.000 STICK
2562. X(1) + SX(225) ⇔ O*(11) + C2H4X(868) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+9.8+10.9+11.4
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(61.2766,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;VacantSite] for rate rule [OC;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_Double_vdW Ea raised from 25.6 to 61.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.88
S298 (cal/mol*K) = -40.43
G298 (kcal/mol) = 25.93
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: SX(225), O*(11); SX(225), C2H4X(868); ! Estimated using template [AdsorbateVdW;VacantSite] for rate rule [OC;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Double_vdW ! Ea raised from 25.6 to 61.3 kJ/mol to match endothermicity of reaction. X(1)+SX(225)=O*(11)+C2H4X(868) 1.000000e+17 0.000 14.645
2563. X(1) + SX(225) ⇔ H*(10) + SX(869) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+14.4+15.4+15.9
SurfaceArrhenius(A=(1.155e+21,'cm^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 9.75
S298 (cal/mol*K) = -25.91
G298 (kcal/mol) = 17.47
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(225), SX(869); SX(225), H*(10); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dissociation_vdW X(1)+SX(225)=H*(10)+SX(869) 1.155000e+21 0.087 13.337
2564. X(1) + SX(225) ⇔ H*(10) + SX(211) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.9+14.9+15.4
SurfaceArrhenius(A=(3.85e+20,'cm^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -14.72
S298 (cal/mol*K) = -28.19
G298 (kcal/mol) = -6.32
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(225), SX(211); SX(225), H*(10); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(225)=H*(10)+SX(211) 3.850000e+20 0.087 13.337
2566. H2X(53) + SX(869) ⇔ H*(10) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -26.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.79
S298 (cal/mol*K) = 4.58
G298 (kcal/mol) = -14.16
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(869), SX(225); H2X(53), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -26.8 to 0.0 kJ/mol. H2X(53)+SX(869)=H*(10)+SX(225) 2.000000e+17 0.000 0.000
2567. H*(10) + SX(225) ⇔ H2X(53) + SX(211) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -24.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.68
S298 (cal/mol*K) = -6.86
G298 (kcal/mol) = -9.63
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(211); H*(10), H2X(53); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -24.4 to 0.0 kJ/mol. H*(10)+SX(225)=H2X(53)+SX(211) 1.000000e+17 0.000 0.000
2570. O*(11) + SX(225) ⇔ OH*(12) + SX(869) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.17
S298 (cal/mol*K) = -21.50
G298 (kcal/mol) = 19.57
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(869); O*(11), OH*(12); ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+SX(225)=OH*(12)+SX(869) 4.215000e+24 -0.101 22.156
2572. O*(11) + SX(225) ⇔ OH*(12) + SX(211) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.30
S298 (cal/mol*K) = -23.77
G298 (kcal/mol) = -4.22
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(211); O*(11), OH*(12); ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(225)=OH*(12)+SX(211) 1.405000e+24 -0.101 22.156
2573. O*(11) + SX(225) ⇔ H*(10) + SX(131) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.97
S298 (cal/mol*K) = -28.89
G298 (kcal/mol) = 24.58
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(131); O*(11), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW O*(11)+SX(225)=H*(10)+SX(131) 7.173922e+24 -0.188 37.177
2574. O*(11) + SX(225) ⇔ H*(10) + SX(216) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -13.57
S298 (cal/mol*K) = -24.52
G298 (kcal/mol) = -6.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(216); O*(11), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(225)=H*(10)+SX(216) 2.391307e+24 -0.188 37.177
2575. OH*(12) + SX(225) ⇔ H2O*(13) + SX(869) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -18.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.88
S298 (cal/mol*K) = -13.11
G298 (kcal/mol) = -4.97
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(869); OH*(12), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -18.6 to 0.0 kJ/mol. OH*(12)+SX(225)=H2O*(13)+SX(869) 3.000000e+17 0.000 0.000
2576. OH*(12) + SX(225) ⇔ H2O*(13) + SX(211) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -69.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -33.35
S298 (cal/mol*K) = -15.38
G298 (kcal/mol) = -28.76
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(211); OH*(12), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -69.8 to 0.0 kJ/mol. OH*(12)+SX(225)=H2O*(13)+SX(211) 1.000000e+17 0.000 0.000
2577. H*(10) + SX(227) ⇔ OH*(12) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+11.9+12.2+12.4
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(21.9806,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from 12.2 to 22.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.85
S298 (cal/mol*K) = 23.90
G298 (kcal/mol) = -1.27
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), SX(225); H*(10), OH*(12); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 12.2 to 22.0 kJ/mol to match endothermicity of reaction. H*(10)+SX(227)=OH*(12)+SX(225) 1.000000e+17 0.000 5.253
2578. OH*(12) + SX(225) ⇔ H*(10) + SX(238) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -51.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -24.37
S298 (cal/mol*K) = -2.50
G298 (kcal/mol) = -23.63
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(238); OH*(12), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -51.0 to 0.0 kJ/mol. OH*(12)+SX(225)=H*(10)+SX(238) 1.000000e+17 0.000 0.000
2579. OH*(12) + SX(225) ⇔ X(1) + SX(246) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;HO*] Euclidian distance = 2.8284271247461903 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -18.48
S298 (cal/mol*K) = -20.39
G298 (kcal/mol) = -12.40
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(246); SX(225), SX(246); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;HO*] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Addition_Single_vdW OH*(12)+SX(225)=X(1)+SX(246) 3.125000e+24 -0.475 28.011
2580. OH*(12) + SX(225) ⇔ X(1) + SX(871) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7+6.6+10.7+12.7
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(238.581,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 235.2 to 238.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.21
S298 (cal/mol*K) = -21.65
G298 (kcal/mol) = 62.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), SX(871); SX(225), SX(871); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 235.2 to 238.6 kJ/mol to match endothermicity of reaction. OH*(12)+SX(225)=X(1)+SX(871) 3.125000e+24 -0.475 57.022
2585. H2O*(13) + SX(225) ⇔ H*(10) + SX(246) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+13.2+13.2+13.2
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(2.39835,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 2.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.15
S298 (cal/mol*K) = -33.19
G298 (kcal/mol) = 10.04
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(246); H2O*(13), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 2.4 kJ/mol to match endothermicity of reaction. H2O*(13)+SX(225)=H*(10)+SX(246) 2.000000e+17 0.000 0.573
2586. H2O*(13) + SX(225) ⇔ H*(10) + SX(871) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.7-3.2+2.3+5.1
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(315.756,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 315.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.84
S298 (cal/mol*K) = -34.45
G298 (kcal/mol) = 85.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(871); H2O*(13), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 315.8 kJ/mol to match endothermicity of reaction. H2O*(13)+SX(225)=H*(10)+SX(871) 2.000000e+17 0.000 75.468
2587. CO*(14) + SX(225) ⇔ HCO*(16) + SX(869) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.01
S298 (cal/mol*K) = -19.36
G298 (kcal/mol) = 19.77
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(869); CO*(14), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(225)=HCO*(16)+SX(869) 4.215000e+24 -0.101 22.156
2588. CO*(14) + SX(225) ⇔ HCO*(16) + SX(211) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -10.46
S298 (cal/mol*K) = -21.64
G298 (kcal/mol) = -4.02
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(211); CO*(14), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(225)=HCO*(16)+SX(211) 1.405000e+24 -0.101 22.156 DUPLICATE
2589. CO*(14) + SX(225) ⇔ HCO*(16) + SX(211) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -10.46
S298 (cal/mol*K) = -21.64
G298 (kcal/mol) = -4.02
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(211); CO*(14), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(225)=HCO*(16)+SX(211) 1.405000e+24 -0.101 22.156 DUPLICATE
2590. CO*(14) + SX(225) ⇔ H*(10) + SX(872) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 8.20
S298 (cal/mol*K) = -21.84
G298 (kcal/mol) = 14.71
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(872); CO*(14), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(225)=H*(10)+SX(872) 7.173922e+24 -0.188 37.177
2591. CO*(14) + SX(225) ⇔ H*(10) + SX(873) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.79
S298 (cal/mol*K) = -23.57
G298 (kcal/mol) = 11.81
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(873); CO*(14), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(225)=H*(10)+SX(873) 2.391307e+24 -0.188 37.177
2592. CO2*(15) + SX(225) ⇔ CH3X(35) + SX(106) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+5.5+8.1+9.4
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(149.621,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-C] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 149.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.04
S298 (cal/mol*K) = -28.64
G298 (kcal/mol) = 44.57
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(106); CO2*(15), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-C] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 149.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(225)=CH3X(35)+SX(106) 2.000000e+17 0.000 35.760
2593. CO2*(15) + SX(225) ⇔ HCOO*(17) + SX(869) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.8+11.3+12.1+12.5
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(47.8673,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 47.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.09
S298 (cal/mol*K) = -40.47
G298 (kcal/mol) = 23.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(869); CO2*(15), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 47.9 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(225)=HCOO*(17)+SX(869) 6.000000e+17 0.000 11.441
2594. CO2*(15) + SX(225) ⇔ HCO*(16) + SX(216) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-C] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -2.60
S298 (cal/mol*K) = -33.29
G298 (kcal/mol) = 7.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(216); CO2*(15), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-C] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(225)=HCO*(16)+SX(216) 2.000000e+17 0.000 0.000
2595. CO2*(15) + SX(225) ⇔ HCOO*(17) + SX(211) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -13.38
S298 (cal/mol*K) = -42.74
G298 (kcal/mol) = -0.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(211); CO2*(15), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(225)=HCOO*(17)+SX(211) 2.000000e+17 0.000 0.000
2596. CO2*(15) + SX(225) ⇔ H*(10) + SX(874) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.9+11.3+12.2+12.6
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(46.6041,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 46.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.81
S298 (cal/mol*K) = -32.56
G298 (kcal/mol) = 20.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(874); CO2*(15), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 46.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(225)=H*(10)+SX(874) 6.000000e+17 0.000 11.139
2597. CO2*(15) + SX(225) ⇔ H*(10) + SX(875) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.3+10.7+11.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(76.0637,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 76.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.19
S298 (cal/mol*K) = -32.98
G298 (kcal/mol) = 28.02
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(875); CO2*(15), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 76.1 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(225)=H*(10)+SX(875) 2.000000e+17 0.000 18.180
2598. CO2*(15) + SX(225) ⇔ CH3X(35) + SX(107) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+5.3+8.0+9.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(152.855,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-C] Euclidian distance = 4.47213595499958 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 152.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.48
S298 (cal/mol*K) = -25.29
G298 (kcal/mol) = 44.02
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(107); CO2*(15), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-C] ! Euclidian distance = 4.47213595499958 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 152.9 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(225)=CH3X(35)+SX(107) 2.000000e+17 0.000 36.533
2599. CO2*(15) + SX(225) ⇔ COOH*(18) + SX(869) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+10.5+11.6+12.1
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(63.16,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 63.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.56
S298 (cal/mol*K) = -30.75
G298 (kcal/mol) = 23.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(869); CO2*(15), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 63.2 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(225)=COOH*(18)+SX(869) 6.000000e+17 0.000 15.096
2600. CO2*(15) + SX(225) ⇔ HCO*(16) + SX(60) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.8+8.6+10.1+10.9
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(90.5642,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-C] Euclidian distance = 4.47213595499958 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 90.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.39
S298 (cal/mol*K) = -29.36
G298 (kcal/mol) = 30.14
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(60); CO2*(15), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-C] ! Euclidian distance = 4.47213595499958 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 90.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(225)=HCO*(16)+SX(60) 2.000000e+17 0.000 21.645
2601. CO2*(15) + SX(225) ⇔ COOH*(18) + SX(211) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -9.91
S298 (cal/mol*K) = -33.03
G298 (kcal/mol) = -0.07
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(211); CO2*(15), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(225)=COOH*(18)+SX(211) 2.000000e+17 0.000 0.000
2602. CO2*(15) + SX(225) ⇔ H*(10) + SX(876) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+5.7+8.4+9.8
SurfaceArrhenius(A=(6e+13,'m^2/(mol*s)'), n=0, Ea=(154.169,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 154.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.32
S298 (cal/mol*K) = -32.21
G298 (kcal/mol) = 45.92
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(876); CO2*(15), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 154.2 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(225)=H*(10)+SX(876) 6.000000e+17 0.000 36.847
2603. CO2*(15) + SX(225) ⇔ H*(10) + SX(877) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+8.8+10.3+11.0
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(86.5849,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 86.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.31
S298 (cal/mol*K) = -29.11
G298 (kcal/mol) = 28.98
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(877); CO2*(15), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;Adsorbate2] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 86.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(225)=H*(10)+SX(877) 2.000000e+17 0.000 20.694
2604. CH3X(35) + SX(219) ⇔ HCO*(16) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -43.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -20.85
S298 (cal/mol*K) = 15.42
G298 (kcal/mol) = -25.44
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(219), SX(225); CH3X(35), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -43.6 to 0.0 kJ/mol. CH3X(35)+SX(219)=HCO*(16)+SX(225) 2.000000e+17 0.000 0.000
2605. CH2O*(20) + SX(869) ⇔ HCO*(16) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -31.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.20
S298 (cal/mol*K) = 10.98
G298 (kcal/mol) = -18.47
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(869), SX(225); CH2O*(20), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -31.8 to 0.0 kJ/mol. CH2O*(20)+SX(869)=HCO*(16)+SX(225) 2.000000e+17 0.000 0.000
2606. HCO*(16) + SX(225) ⇔ CH2O*(20) + SX(211) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -19.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.27
S298 (cal/mol*K) = -13.25
G298 (kcal/mol) = -5.32
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(211); HCO*(16), CH2O*(20); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -19.4 to 0.0 kJ/mol. HCO*(16)+SX(225)=CH2O*(20)+SX(211) 1.000000e+17 0.000 0.000
2607. H*(10) + SX(878) ⇔ HCO*(16) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.41
S298 (cal/mol*K) = 1.02
G298 (kcal/mol) = -17.71
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(878), SX(225); H*(10), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.4 to 0.0 kJ/mol. H*(10)+SX(878)=HCO*(16)+SX(225) 2.000000e+17 0.000 0.000
2608. H*(10) + SX(568) ⇔ HCO*(16) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -30.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.33
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -15.27
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(568), SX(225); H*(10), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -30.0 to 0.0 kJ/mol. H*(10)+SX(568)=HCO*(16)+SX(225) 1.000000e+17 0.000 0.000
2609. HCO*(16) + SX(225) ⇔ X(1) + SX(879) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 8.60
S298 (cal/mol*K) = -33.93
G298 (kcal/mol) = 18.71
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(879); SX(225), SX(879); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCO*(16)+SX(225)=X(1)+SX(879) 3.125000e+24 -0.475 28.011
2610. HCO*(16) + SX(225) ⇔ X(1) + SX(880) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -15.41
S298 (cal/mol*K) = -35.19
G298 (kcal/mol) = -4.93
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(880); SX(225), SX(880); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCO*(16)+SX(225)=X(1)+SX(880) 3.125000e+24 -0.475 28.011
2613. CH3X(35) + SX(221) ⇔ HCOO*(17) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -25.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.12
S298 (cal/mol*K) = 12.52
G298 (kcal/mol) = -15.86
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(221), SX(225); CH3X(35), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.4 to 0.0 kJ/mol. CH3X(35)+SX(221)=HCOO*(17)+SX(225) 2.000000e+17 0.000 0.000
2614. HCOOH*(19) + SX(869) ⇔ HCOO*(17) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -7.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -3.33
S298 (cal/mol*K) = 14.89
G298 (kcal/mol) = -7.77
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(869), SX(225); HCOOH*(19), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -7.0 to 0.0 kJ/mol. HCOOH*(19)+SX(869)=HCOO*(17)+SX(225) 1.000000e+17 0.000 0.000
2615. HCOO*(17) + SX(225) ⇔ HCOOH*(19) + SX(211) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW Ea raised from -44.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -21.14
S298 (cal/mol*K) = -17.16
G298 (kcal/mol) = -16.02
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(211); HCOO*(17), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -44.2 to 0.0 kJ/mol. HCOO*(17)+SX(225)=HCOOH*(19)+SX(211) 1.000000e+17 0.000 0.000
2616. H*(10) + SX(721) ⇔ HCOO*(17) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -27.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.16
S298 (cal/mol*K) = 15.34
G298 (kcal/mol) = -17.73
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(721), SX(225); H*(10), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -27.5 to 0.0 kJ/mol. H*(10)+SX(721)=HCOO*(17)+SX(225) 1.000000e+17 0.000 0.000
2617. H*(10) + SX(881) ⇔ HCOO*(17) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -12.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.10
S298 (cal/mol*K) = -11.25
G298 (kcal/mol) = -2.75
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(881), SX(225); H*(10), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.8 to 0.0 kJ/mol. H*(10)+SX(881)=HCOO*(17)+SX(225) 1.000000e+17 0.000 0.000
2618. HCOO*(17) + SX(225) ⇔ X(1) + SX(882) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.80
S298 (cal/mol*K) = -15.34
G298 (kcal/mol) = 2.77
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(882); SX(225), SX(882); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOO*(17)+SX(225)=X(1)+SX(882) 3.125000e+24 -0.475 28.011
2619. HCOO*(17) + SX(225) ⇔ X(1) + SX(883) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+7.6+11.3+13.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(219.923,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 216.7 to 219.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.80
S298 (cal/mol*K) = -17.88
G298 (kcal/mol) = 57.13
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(883); SX(225), SX(883); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 216.7 to 219.9 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(225)=X(1)+SX(883) 3.125000e+24 -0.475 52.563
2620. HCOO*(17) + SX(225) ⇔ O*(11) + SX(879) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+12.3+13.6+14.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(76.2382,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 18.22
S298 (cal/mol*K) = -28.15
G298 (kcal/mol) = 26.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(879); HCOO*(17), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+SX(225)=O*(11)+SX(879) 1.845000e+20 0.000 18.221
2621. HCOO*(17) + SX(225) ⇔ O*(11) + SX(880) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+14.7+15.2+15.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(30.3526,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -5.79
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = 2.97
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(880); HCOO*(17), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+SX(225)=O*(11)+SX(880) 1.845000e+20 0.000 7.254
2622. CH3X(35) + SX(224) ⇔ COOH*(18) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -19.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.21
S298 (cal/mol*K) = 14.30
G298 (kcal/mol) = -13.47
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(224), SX(225); CH3X(35), COOH*(18); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -19.3 to 0.0 kJ/mol. CH3X(35)+SX(224)=COOH*(18)+SX(225) 1.000000e+17 0.000 0.000
2623. HCOOH*(19) + SX(869) ⇔ COOH*(18) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.8+12.9+12.9+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(2.15709,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from 0.3 to 2.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.14
S298 (cal/mol*K) = 24.61
G298 (kcal/mol) = -7.20
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(869), SX(225); HCOOH*(19), COOH*(18); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 0.3 to 2.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(869)=COOH*(18)+SX(225) 1.000000e+17 0.000 0.516
2624. COOH*(18) + SX(225) ⇔ HCO*(16) + SX(238) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -31.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.80
S298 (cal/mol*K) = -2.02
G298 (kcal/mol) = -14.19
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(238); COOH*(18), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -31.0 to 0.0 kJ/mol. COOH*(18)+SX(225)=HCO*(16)+SX(238) 1.000000e+17 0.000 0.000
2625. COOH*(18) + SX(225) ⇔ HCOOH*(19) + SX(211) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -51.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -24.61
S298 (cal/mol*K) = -26.88
G298 (kcal/mol) = -16.59
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(211); COOH*(18), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -51.5 to 0.0 kJ/mol. COOH*(18)+SX(225)=HCOOH*(19)+SX(211) 1.000000e+17 0.000 0.000
2626. H*(10) + SX(884) ⇔ COOH*(18) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -6.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -3.23
S298 (cal/mol*K) = 1.32
G298 (kcal/mol) = -3.62
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(884), SX(225); H*(10), COOH*(18); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -6.8 to 0.0 kJ/mol. H*(10)+SX(884)=COOH*(18)+SX(225) 1.000000e+17 0.000 0.000
2627. H*(10) + SX(885) ⇔ COOH*(18) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -3.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.87
S298 (cal/mol*K) = 4.65
G298 (kcal/mol) = -3.25
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(885), SX(225); H*(10), COOH*(18); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -3.9 to 0.0 kJ/mol. H*(10)+SX(885)=COOH*(18)+SX(225) 1.000000e+17 0.000 0.000
2628. COOH*(18) + SX(225) ⇔ X(1) + SX(886) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -5.51
S298 (cal/mol*K) = -31.31
G298 (kcal/mol) = 3.82
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(886); SX(225), SX(886); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW COOH*(18)+SX(225)=X(1)+SX(886) 3.125000e+24 -0.475 28.011
2629. COOH*(18) + SX(225) ⇔ X(1) + SX(887) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -22.83
S298 (cal/mol*K) = -36.73
G298 (kcal/mol) = -11.89
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(887); SX(225), SX(887); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW COOH*(18)+SX(225)=X(1)+SX(887) 3.125000e+24 -0.475 28.011
2630. COOH*(18) + SX(225) ⇔ CO*(14) + SX(246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.4+15.4+15.7+15.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(17.4031,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -13.16
S298 (cal/mol*K) = -26.46
G298 (kcal/mol) = -5.27
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(246); COOH*(18), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+SX(225)=CO*(14)+SX(246) 1.845000e+20 0.000 4.159
2631. COOH*(18) + SX(225) ⇔ CO*(14) + SX(871) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6+2.8+7.3+9.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(257.45,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 61.53
S298 (cal/mol*K) = -27.72
G298 (kcal/mol) = 69.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(871); COOH*(18), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+SX(225)=CO*(14)+SX(871) 1.845000e+20 0.000 61.532
2632. HCOOH*(19) + SX(225) ⇔ CH3X(35) + SX(155) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+6.6+8.7+9.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(122.346,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 122.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.70
S298 (cal/mol*K) = -17.96
G298 (kcal/mol) = 34.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(155); HCOOH*(19), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 122.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=CH3X(35)+SX(155) 1.000000e+17 0.000 29.241
2633. HCOOH*(19) + SX(225) ⇔ CH3O2*(22) + SX(869) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+8.2+10.0+10.9
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(100.47,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 100.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.85
S298 (cal/mol*K) = -22.76
G298 (kcal/mol) = 30.63
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(869); HCOOH*(19), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 100.5 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=CH3O2*(22)+SX(869) 3.000000e+17 0.000 24.013
2634. HCOOH*(19) + SX(225) ⇔ HCO*(16) + SX(246) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.7+12.8+12.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(5.97975,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 6.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.99
S298 (cal/mol*K) = -21.21
G298 (kcal/mol) = 7.31
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(246); HCOOH*(19), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 6.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=HCO*(16)+SX(246) 1.000000e+17 0.000 1.429 DUPLICATE
2635. HCOOH*(19) + SX(225) ⇔ CH3O2*(22) + SX(211) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.62
S298 (cal/mol*K) = -25.04
G298 (kcal/mol) = 6.84
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(211); HCOOH*(19), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+SX(225)=CH3O2*(22)+SX(211) 1.000000e+17 0.000 0.000
2636. HCOOH*(19) + SX(225) ⇔ H*(10) + SX(888) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+9.9+11.1+11.7
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(68.3462,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 68.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.75
S298 (cal/mol*K) = -20.81
G298 (kcal/mol) = 21.95
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(888); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 68.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=H*(10)+SX(888) 3.000000e+17 0.000 16.335
2637. HCOOH*(19) + SX(225) ⇔ H*(10) + SX(889) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+10.0+11.0+11.5
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(57.074,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 57.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.86
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 19.57
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(889); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 57.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=H*(10)+SX(889) 1.000000e+17 0.000 13.641
2638. HCOOH*(19) + SX(225) ⇔ CH3X(35) + SX(156) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+7.0+9.0+10.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(114.611,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 114.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.64
S298 (cal/mol*K) = -22.99
G298 (kcal/mol) = 33.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(156); HCOOH*(19), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 114.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=CH3X(35)+SX(156) 1.000000e+17 0.000 27.393
2639. HCOOH*(19) + SX(225) ⇔ CH3O2X(52) + SX(869) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.1+8.6+9.8
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(141.208,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 141.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.09
S298 (cal/mol*K) = -19.13
G298 (kcal/mol) = 39.79
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(869); HCOOH*(19), CH3O2X(52); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 141.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=CH3O2X(52)+SX(869) 3.000000e+17 0.000 33.750
2640. HCOOH*(19) + SX(225) ⇔ HCO*(16) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+7.4+9.2+10.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(107.78,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 107.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.31
S298 (cal/mol*K) = -24.79
G298 (kcal/mol) = 32.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(169); HCOOH*(19), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 107.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=HCO*(16)+SX(169) 1.000000e+17 0.000 25.760
2641. HCOOH*(19) + SX(225) ⇔ CH3O2X(52) + SX(211) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.1+11.0+11.7+12.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(37.6094,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 37.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.62
S298 (cal/mol*K) = -21.40
G298 (kcal/mol) = 16.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(211); HCOOH*(19), CH3O2X(52); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 37.6 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=CH3O2X(52)+SX(211) 1.000000e+17 0.000 8.989
2642. HCOOH*(19) + SX(225) ⇔ H*(10) + SX(890) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+4.5+7.5+9.0
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(171.866,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 171.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.42
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = 47.81
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(890); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 171.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=H*(10)+SX(890) 3.000000e+17 0.000 41.077
2643. HCOOH*(19) + SX(225) ⇔ H*(10) + SX(891) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+10.5+11.3+11.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(48.34,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 48.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.47
S298 (cal/mol*K) = -26.80
G298 (kcal/mol) = 18.46
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(891); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 48.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=H*(10)+SX(891) 1.000000e+17 0.000 11.554
2644. HCOOH*(19) + SX(225) ⇔ OH*(12) + SX(879) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+6.9+8.9+9.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(117.37,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 117.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.06
S298 (cal/mol*K) = -34.76
G298 (kcal/mol) = 38.42
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(879); HCOOH*(19), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 117.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=OH*(12)+SX(879) 1.000000e+17 0.000 28.052
2645. HCOOH*(19) + SX(225) ⇔ OH*(12) + SX(880) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+12.0+12.4+12.5
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(18.2165,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 18.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.05
S298 (cal/mol*K) = -36.01
G298 (kcal/mol) = 14.78
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(880); HCOOH*(19), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 18.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=OH*(12)+SX(880) 1.000000e+17 0.000 4.354
2648. HCOOH*(19) + SX(225) ⇔ HCO*(16) + SX(246) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.7+12.8+12.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(5.97975,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 6.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.99
S298 (cal/mol*K) = -21.21
G298 (kcal/mol) = 7.31
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(246); HCOOH*(19), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 6.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=HCO*(16)+SX(246) 1.000000e+17 0.000 1.429 DUPLICATE
2649. HCOOH*(19) + SX(225) ⇔ HCO*(16) + SX(871) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.4-3.7+1.9+4.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(319.338,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 319.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.67
S298 (cal/mol*K) = -22.47
G298 (kcal/mol) = 82.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(871); HCOOH*(19), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 319.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=HCO*(16)+SX(871) 1.000000e+17 0.000 76.324
2652. HCOOH*(19) + SX(225) ⇔ H*(10) + SX(886) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+11.8+12.2+12.4
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(22.1168,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 22.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.37
S298 (cal/mol*K) = -32.62
G298 (kcal/mol) = 14.09
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(886); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 22.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=H*(10)+SX(886) 1.000000e+17 0.000 5.286
2653. HCOOH*(19) + SX(225) ⇔ H*(10) + SX(887) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -12.95
S298 (cal/mol*K) = -38.04
G298 (kcal/mol) = -1.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(887); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+SX(225)=H*(10)+SX(887) 1.000000e+17 0.000 0.000
2654. HCOOH*(19) + SX(225) ⇔ H*(10) + SX(882) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+11.8+12.2+12.4
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(23.8789,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 23.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.62
S298 (cal/mol*K) = -26.36
G298 (kcal/mol) = 12.47
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(882); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 23.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=H*(10)+SX(882) 1.000000e+17 0.000 5.707
2655. HCOOH*(19) + SX(225) ⇔ H*(10) + SX(883) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0+0.0+4.3+6.5
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(248.761,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 248.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.22
S298 (cal/mol*K) = -28.91
G298 (kcal/mol) = 66.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(883); HCOOH*(19), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 248.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(225)=H*(10)+SX(883) 1.000000e+17 0.000 59.455
2656. CH2O*(20) + SX(225) ⇔ CH3X(35) + SX(131) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+9.6+10.7+11.3
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(64.8743,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 64.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.52
S298 (cal/mol*K) = -45.55
G298 (kcal/mol) = 29.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(131); CH2O*(20), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 64.9 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(225)=CH3X(35)+SX(131) 1.000000e+17 0.000 15.505
2657. CH2O*(20) + SX(225) ⇔ CH3O*(21) + SX(869) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.6+11.5+12.2+12.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(36.9605,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 37.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.43
S298 (cal/mol*K) = -43.49
G298 (kcal/mol) = 21.39
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(869); CH2O*(20), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 37.0 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(225)=CH3O*(21)+SX(869) 3.000000e+17 0.000 8.834
2659. CH2O*(20) + SX(225) ⇔ CH3O*(21) + SX(211) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -16.04
S298 (cal/mol*K) = -45.77
G298 (kcal/mol) = -2.40
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(211); CH2O*(20), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(225)=CH3O*(21)+SX(211) 1.000000e+17 0.000 0.000
2660. CH2O*(20) + SX(225) ⇔ H*(10) + SX(892) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+12.4+12.8+12.9
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(20.4114,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 20.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.63
S298 (cal/mol*K) = -46.10
G298 (kcal/mol) = 18.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(892); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 20.4 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(225)=H*(10)+SX(892) 3.000000e+17 0.000 4.878
2661. CH2O*(20) + SX(225) ⇔ H*(10) + SX(893) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.04
S298 (cal/mol*K) = -50.09
G298 (kcal/mol) = 13.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(893); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(225)=H*(10)+SX(893) 1.000000e+17 0.000 0.000
2662. CH2O*(20) + SX(225) ⇔ CH3X(35) + SX(59) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -7.97
S298 (cal/mol*K) = -46.01
G298 (kcal/mol) = 5.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(59); CH2O*(20), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(225)=CH3X(35)+SX(59) 1.000000e+17 0.000 0.000
2663. CH2O*(20) + SX(225) ⇔ CH3OX(49) + SX(869) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -5.25
S298 (cal/mol*K) = -43.27
G298 (kcal/mol) = 7.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(869); CH2O*(20), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(225)=CH3OX(49)+SX(869) 3.000000e+17 0.000 0.000
2664. CH2O*(20) + SX(225) ⇔ HCO*(16) + SX(250) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -12.62
S298 (cal/mol*K) = -45.82
G298 (kcal/mol) = 1.04
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(250); CH2O*(20), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(225)=HCO*(16)+SX(250) 1.000000e+17 0.000 0.000
2665. CH2O*(20) + SX(225) ⇔ CH3OX(49) + SX(211) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -29.72
S298 (cal/mol*K) = -45.55
G298 (kcal/mol) = -16.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(211); CH2O*(20), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(225)=CH3OX(49)+SX(211) 1.000000e+17 0.000 0.000
2666. CH2O*(20) + SX(225) ⇔ H*(10) + SX(894) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+12.8+13.0+13.2
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(12.3216,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 12.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.49
S298 (cal/mol*K) = -46.96
G298 (kcal/mol) = 16.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(894); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 12.3 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(225)=H*(10)+SX(894) 3.000000e+17 0.000 2.945
2667. CH2O*(20) + SX(225) ⇔ H*(10) + SX(895) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -23.81
S298 (cal/mol*K) = -50.54
G298 (kcal/mol) = -8.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(895); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(225)=H*(10)+SX(895) 1.000000e+17 0.000 0.000
2670. CH2O*(20) + SX(225) ⇔ H*(10) + SX(879) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.9+12.6+12.8+13.0
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(13.1783,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 13.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.14
S298 (cal/mol*K) = -48.87
G298 (kcal/mol) = 17.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(879); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 13.2 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(225)=H*(10)+SX(879) 2.000000e+17 0.000 3.150
2671. CH2O*(20) + SX(225) ⇔ H*(10) + SX(880) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -20.87
S298 (cal/mol*K) = -50.13
G298 (kcal/mol) = -5.93
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(880); CH2O*(20), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(225)=H*(10)+SX(880) 2.000000e+17 0.000 0.000
2672. CH3OH*(23) + SX(869) ⇔ CH3O*(21) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+12.3+12.5+12.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(14.338,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from 8.4 to 14.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.03
S298 (cal/mol*K) = 14.87
G298 (kcal/mol) = -0.40
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(869), SX(225); CH3OH*(23), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 8.4 to 14.3 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(869)=CH3O*(21)+SX(225) 1.000000e+17 0.000 3.427
2673. CH3O*(21) + SX(225) ⇔ HCO*(16) + DMEX(253) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -25.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.11
S298 (cal/mol*K) = -20.46
G298 (kcal/mol) = -6.02
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), DMEX(253); CH3O*(21), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.3 to 0.0 kJ/mol. CH3O*(21)+SX(225)=HCO*(16)+DMEX(253) 1.000000e+17 0.000 0.000
2674. CH3O*(21) + SX(225) ⇔ CH3OH*(23) + SX(211) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW Ea raised from -59.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -28.50
S298 (cal/mol*K) = -17.15
G298 (kcal/mol) = -23.39
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(211); CH3O*(21), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -59.6 to 0.0 kJ/mol. CH3O*(21)+SX(225)=CH3OH*(23)+SX(211) 1.000000e+17 0.000 0.000
2675. H*(10) + SX(896) ⇔ CH3O*(21) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -6.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.96
S298 (cal/mol*K) = 20.36
G298 (kcal/mol) = -9.02
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(896), SX(225); H*(10), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -6.2 to 0.0 kJ/mol. H*(10)+SX(896)=CH3O*(21)+SX(225) 1.000000e+17 0.000 0.000
2676. CH3O*(21) + SX(225) ⇔ H*(10) + SX(760) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -56.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -26.99
S298 (cal/mol*K) = -22.36
G298 (kcal/mol) = -20.33
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(760); CH3O*(21), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -56.5 to 0.0 kJ/mol. CH3O*(21)+SX(225)=H*(10)+SX(760) 1.000000e+17 0.000 0.000
2677. CH3O*(21) + SX(225) ⇔ X(1) + SX(595) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -12.00
S298 (cal/mol*K) = -20.35
G298 (kcal/mol) = -5.94
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(595); SX(225), SX(595); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH3O*(21)+SX(225)=X(1)+SX(595) 3.125000e+24 -0.475 28.011
2678. CH3O*(21) + SX(225) ⇔ X(1) + SX(897) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+6.8+10.8+12.8
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(234.539,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 232.4 to 234.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.56
S298 (cal/mol*K) = -21.77
G298 (kcal/mol) = 62.04
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(21), SX(897); SX(225), SX(897); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 232.4 to 234.5 kJ/mol to match endothermicity of reaction. CH3O*(21)+SX(225)=X(1)+SX(897) 3.125000e+24 -0.475 56.056
2679. CH3O*(21) + SX(225) ⇔ O*(11) + SX(898) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.1+15.7+15.9+16.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(11.1627,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.71
S298 (cal/mol*K) = -37.04
G298 (kcal/mol) = -5.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(898); CH3O*(21), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH3O*(21)+SX(225)=O*(11)+SX(898) 1.845000e+20 0.000 2.668
2680. CH3O*(21) + SX(225) ⇔ O*(11) + SX(899) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+15.9+16.0+16.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(6.81208,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -19.18
S298 (cal/mol*K) = -34.51
G298 (kcal/mol) = -8.90
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(899); CH3O*(21), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH3O*(21)+SX(225)=O*(11)+SX(899) 1.845000e+20 0.000 1.628
2681. CH3X(35) + SX(229) ⇔ CH3O2*(22) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -2.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.30
S298 (cal/mol*K) = 4.97
G298 (kcal/mol) = -2.78
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(229), SX(225); CH3X(35), CH3O2*(22); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -2.7 to 0.0 kJ/mol. CH3X(35)+SX(229)=CH3O2*(22)+SX(225) 1.000000e+17 0.000 0.000
2682. SX(184) + SX(869) ⇔ CH3O2*(22) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -18.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.75
S298 (cal/mol*K) = 1.11
G298 (kcal/mol) = -9.08
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(869), SX(225); SX(184), CH3O2*(22); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -18.3 to 0.0 kJ/mol. SX(184)+SX(869)=CH3O2*(22)+SX(225) 2.000000e+17 0.000 0.000
2683. CH3O2*(22) + SX(225) ⇔ HCO*(16) + SX(256) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -18.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.84
S298 (cal/mol*K) = -27.02
G298 (kcal/mol) = -0.78
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(256); CH3O2*(22), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -18.5 to 0.0 kJ/mol. CH3O2*(22)+SX(225)=HCO*(16)+SX(256) 1.000000e+17 0.000 0.000
2684. CH3O2*(22) + SX(225) ⇔ SX(184) + SX(211) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW Ea raised from -32.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.71
S298 (cal/mol*K) = -3.39
G298 (kcal/mol) = -14.71
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(211); CH3O2*(22), SX(184); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -32.9 to 0.0 kJ/mol. CH3O2*(22)+SX(225)=SX(184)+SX(211) 1.000000e+17 0.000 0.000
2685. H*(10) + SX(900) ⇔ CH3O2*(22) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -13.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.39
S298 (cal/mol*K) = 28.69
G298 (kcal/mol) = -14.94
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(900), SX(225); H*(10), CH3O2*(22); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -13.4 to 0.0 kJ/mol. H*(10)+SX(900)=CH3O2*(22)+SX(225) 1.000000e+17 0.000 0.000
2686. CH3O2*(22) + SX(225) ⇔ H*(10) + SX(901) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -31.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.87
S298 (cal/mol*K) = -8.79
G298 (kcal/mol) = -12.25
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(901); CH3O2*(22), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -31.1 to 0.0 kJ/mol. CH3O2*(22)+SX(225)=H*(10)+SX(901) 1.000000e+17 0.000 0.000
2687. CH3O2*(22) + SX(225) ⇔ X(1) + SX(902) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -8.57
S298 (cal/mol*K) = -28.69
G298 (kcal/mol) = -0.02
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(902); SX(225), SX(902); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH3O2*(22)+SX(225)=X(1)+SX(902) 3.125000e+24 -0.475 28.011
2688. CH3O2*(22) + SX(225) ⇔ X(1) + SX(903) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.1+5.9+10.2+12.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(251.76,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 246.8 to 251.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.99
S298 (cal/mol*K) = -30.11
G298 (kcal/mol) = 67.96
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(22), SX(903); SX(225), SX(903); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 246.8 to 251.8 kJ/mol to match endothermicity of reaction. CH3O2*(22)+SX(225)=X(1)+SX(903) 3.125000e+24 -0.475 60.172
2689. CH3O2*(22) + SX(225) ⇔ O*(11) + SX(904) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+14.7+15.2+15.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(30.4424,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -5.74
S298 (cal/mol*K) = -39.49
G298 (kcal/mol) = 6.03
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(904); CH3O2*(22), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH3O2*(22)+SX(225)=O*(11)+SX(904) 1.845000e+20 0.000 7.276
2690. CH3O2*(22) + SX(225) ⇔ O*(11) + SX(905) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.0+15.6+15.8+15.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(12.3709,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.02
S298 (cal/mol*K) = -43.41
G298 (kcal/mol) = -3.09
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(905); CH3O2*(22), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH3O2*(22)+SX(225)=O*(11)+SX(905) 1.845000e+20 0.000 2.957
2691. CH3OH*(23) + SX(225) ⇔ OH*(12) + SX(898) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 0.49
S298 (cal/mol*K) = -43.67
G298 (kcal/mol) = 13.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(898); CH3OH*(23), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH3OH*(23)+SX(225)=OH*(12)+SX(898) 1.000000e+17 0.000 0.000
2692. CH3OH*(23) + SX(225) ⇔ OH*(12) + SX(899) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.99
S298 (cal/mol*K) = -41.14
G298 (kcal/mol) = 10.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(899); CH3OH*(23), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW CH3OH*(23)+SX(225)=OH*(12)+SX(899) 1.000000e+17 0.000 0.000
2695. CH3OH*(23) + SX(225) ⇔ CH3X(35) + SX(246) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.41
S298 (cal/mol*K) = -26.10
G298 (kcal/mol) = 7.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(246); CH3OH*(23), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH3OH*(23)+SX(225)=CH3X(35)+SX(246) 1.000000e+17 0.000 0.000
2696. CH3OH*(23) + SX(225) ⇔ CH3X(35) + SX(871) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.5-3.2+2.2+4.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(310.961,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 311.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.28
S298 (cal/mol*K) = -27.36
G298 (kcal/mol) = 82.44
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(871); CH3OH*(23), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 311.0 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(225)=CH3X(35)+SX(871) 1.000000e+17 0.000 74.322
2699. CH3OH*(23) + SX(225) ⇔ H*(10) + SX(904) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+13.1+13.2+13.3
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(7.09024,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 7.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.96
S298 (cal/mol*K) = -39.50
G298 (kcal/mol) = 13.73
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(904); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 7.1 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(225)=H*(10)+SX(904) 3.000000e+17 0.000 1.695
2700. CH3OH*(23) + SX(225) ⇔ H*(10) + SX(905) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -8.32
S298 (cal/mol*K) = -43.42
G298 (kcal/mol) = 4.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(905); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH3OH*(23)+SX(225)=H*(10)+SX(905) 3.000000e+17 0.000 0.000
2701. CH3OH*(23) + SX(225) ⇔ H*(10) + SX(595) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+12.6+12.7+12.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(7.948,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 7.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.78
S298 (cal/mol*K) = -31.40
G298 (kcal/mol) = 11.13
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(595); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 7.9 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(225)=H*(10)+SX(595) 1.000000e+17 0.000 1.900
2702. CH3OH*(23) + SX(225) ⇔ H*(10) + SX(897) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.4-2.2+2.9+5.4
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(290.851,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 290.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 69.33
S298 (cal/mol*K) = -32.82
G298 (kcal/mol) = 79.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(897); CH3OH*(23), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 290.9 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(225)=H*(10)+SX(897) 1.000000e+17 0.000 69.515
2705. COXX(63) + SX(225) ⇔ CH3X(35) + SX(280) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+12.9+15.2+16.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(132.594,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW Ea raised from 128.6 to 132.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.73
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = 38.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(280); COXX(63), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW ! Ea raised from 128.6 to 132.6 kJ/mol to match endothermicity of reaction. COXX(63)+SX(225)=CH3X(35)+SX(280) 1.405000e+24 -0.101 31.691
2706. COXX(63) + SX(225) ⇔ CHOX2(64) + SX(869) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+14.5+16.4+17.4
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(111.103,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW Ea raised from 105.2 to 111.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.15
S298 (cal/mol*K) = -22.98
G298 (kcal/mol) = 31.99
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(869); COXX(63), CHOX2(64); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 105.2 to 111.1 kJ/mol to match endothermicity of reaction. COXX(63)+SX(225)=CHOX2(64)+SX(869) 4.215000e+24 -0.101 26.554
2707. COXX(63) + SX(225) ⇔ HCO*(16) + SX(293) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.68
S298 (cal/mol*K) = -25.26
G298 (kcal/mol) = 8.20
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(293); COXX(63), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW COXX(63)+SX(225)=HCO*(16)+SX(293) 1.405000e+24 -0.101 22.156
2708. COXX(63) + SX(225) ⇔ CHOX2(64) + SX(211) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.68
S298 (cal/mol*K) = -25.25
G298 (kcal/mol) = 8.20
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(211); COXX(63), CHOX2(64); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(225)=CHOX2(64)+SX(211) 1.405000e+24 -0.101 22.156
2709. COXX(63) + SX(225) ⇔ H*(10) + SX(906) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.35
S298 (cal/mol*K) = -25.46
G298 (kcal/mol) = 26.93
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(906); COXX(63), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(225)=H*(10)+SX(906) 7.173922e+24 -0.188 37.177
2710. COXX(63) + SX(225) ⇔ H*(10) + SX(907) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.93
S298 (cal/mol*K) = -27.19
G298 (kcal/mol) = 24.03
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(907); COXX(63), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(225)=H*(10)+SX(907) 2.391307e+24 -0.188 37.177
2711. COXX(63) + SX(225) ⇔ X(1) + SX(908) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.6+0.7+6.7+9.7
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(352.146,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 348.3 to 352.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 83.24
S298 (cal/mol*K) = -26.88
G298 (kcal/mol) = 91.25
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(908); SX(225), SX(908); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 348.3 to 352.1 kJ/mol to match endothermicity of reaction. COXX(63)+SX(225)=X(1)+SX(908) 3.125000e+24 -0.475 84.165
2712. COXX(63) + SX(225) ⇔ X(1) + SX(909) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+4.8+9.5+11.8
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(273.772,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 270.3 to 273.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.60
S298 (cal/mol*K) = -2.93
G298 (kcal/mol) = 65.48
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COXX(63), SX(909); SX(225), SX(909); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 270.3 to 273.8 kJ/mol to match endothermicity of reaction. COXX(63)+SX(225)=X(1)+SX(909) 3.125000e+24 -0.475 65.433
2713. COXX(63) + SX(225) ⇔ O*(11) + SX(910) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+10.7+12.6+13.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(105.821,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 104.1 to 105.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.88
S298 (cal/mol*K) = -19.37
G298 (kcal/mol) = 30.65
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(910); COXX(63), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 104.1 to 105.8 kJ/mol to match endothermicity of reaction. COXX(63)+SX(225)=O*(11)+SX(910) 1.845000e+20 0.000 25.292
2714. COXX(63) + SX(225) ⇔ O*(11) + SX(911) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.3-0.0+5.4+8.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(311.901,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 308.3 to 311.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 73.68
S298 (cal/mol*K) = -60.39
G298 (kcal/mol) = 91.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(911); COXX(63), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 308.3 to 311.9 kJ/mol to match endothermicity of reaction. COXX(63)+SX(225)=O*(11)+SX(911) 1.845000e+20 0.000 74.546
2715. COXX(63) + SX(225) ⇔ CX(33) + SX(771) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4+6.5+9.7+11.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(187.839,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 182.6 to 187.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.65
S298 (cal/mol*K) = -14.28
G298 (kcal/mol) = 47.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(771); COXX(63), CX(33); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 182.6 to 187.8 kJ/mol to match endothermicity of reaction. COXX(63)+SX(225)=CX(33)+SX(771) 1.845000e+20 0.000 44.895
2716. COXX(63) + SX(225) ⇔ CX(33) + SX(912) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.2-9.0-0.6+3.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(482.932,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 476.7 to 482.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 113.93
S298 (cal/mol*K) = -14.86
G298 (kcal/mol) = 118.36
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(912); COXX(63), CX(33); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 476.7 to 482.9 kJ/mol to match endothermicity of reaction. COXX(63)+SX(225)=CX(33)+SX(912) 1.845000e+20 0.000 115.423
2717. SX(56) + SX(225) ⇔ X(1) + SX(913) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+9.9+12.9+14.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(175.457,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 173.4 to 175.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.45
S298 (cal/mol*K) = -14.68
G298 (kcal/mol) = 45.82
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(913); SX(225), SX(913); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 173.4 to 175.5 kJ/mol to match endothermicity of reaction. SX(56)+SX(225)=X(1)+SX(913) 3.125000e+24 -0.475 41.935
2718. SX(56) + SX(225) ⇔ X(1) + SX(914) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+11.5+13.9+15.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(145.168,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 143.2 to 145.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.23
S298 (cal/mol*K) = -14.60
G298 (kcal/mol) = 38.58
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(914); SX(225), SX(914); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 143.2 to 145.2 kJ/mol to match endothermicity of reaction. SX(56)+SX(225)=X(1)+SX(914) 3.125000e+24 -0.475 34.696
2719. SX(56) + SX(225) ⇔ X(1) + SX(915) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.7+7.6+11.4+13.2
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(219.098,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 216.2 to 219.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.66
S298 (cal/mol*K) = -6.96
G298 (kcal/mol) = 53.74
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(915); SX(225), SX(915); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 216.2 to 219.1 kJ/mol to match endothermicity of reaction. SX(56)+SX(225)=X(1)+SX(915) 3.125000e+24 -0.475 52.366
2720. SX(56) + SX(225) ⇔ X(1) + SX(916) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.1-7.1+1.6+5.8
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(500.71,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 498.8 to 500.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 119.22
S298 (cal/mol*K) = -9.53
G298 (kcal/mol) = 122.06
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(56), SX(916); SX(225), SX(916); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 498.8 to 500.7 kJ/mol to match endothermicity of reaction. SX(56)+SX(225)=X(1)+SX(916) 3.125000e+24 -0.475 119.672
2721. SX(56) + SX(225) ⇔ O*(11) + SX(917) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+8.8+11.3+12.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(143.118,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 142.2 to 143.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.98
S298 (cal/mol*K) = -22.09
G298 (kcal/mol) = 40.56
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(917); SX(56), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 142.2 to 143.1 kJ/mol to match endothermicity of reaction. SX(56)+SX(225)=O*(11)+SX(917) 1.845000e+20 0.000 34.206
2722. SX(56) + SX(225) ⇔ O*(11) + SX(918) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+6.6+9.8+11.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(184.98,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 44.21
S298 (cal/mol*K) = -22.83
G298 (kcal/mol) = 51.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(918); SX(56), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(56)+SX(225)=O*(11)+SX(918) 1.845000e+20 0.000 44.211
2723. SX(56) + SX(225) ⇔ CHOX2(64) + SX(246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+4.7+8.6+10.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(221.136,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 218.6 to 221.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 52.26
S298 (cal/mol*K) = -17.45
G298 (kcal/mol) = 57.46
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(246); SX(56), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 218.6 to 221.1 kJ/mol to match endothermicity of reaction. SX(56)+SX(225)=CHOX2(64)+SX(246) 1.845000e+20 0.000 52.853
2724. SX(56) + SX(225) ⇔ CHOX2(64) + SX(871) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.6-11.7-2.3+2.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(534.494,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 531.1 to 534.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 126.95
S298 (cal/mol*K) = -18.72
G298 (kcal/mol) = 132.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(871); SX(56), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 531.1 to 534.5 kJ/mol to match endothermicity of reaction. SX(56)+SX(225)=CHOX2(64)+SX(871) 1.845000e+20 0.000 127.747
2725. SX(56) + SX(225) ⇔ CH2OX(57) + SX(771) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+3.8+8.0+10.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(238.013,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 235.2 to 238.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.22
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = 59.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(771); SX(56), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 235.2 to 238.0 kJ/mol to match endothermicity of reaction. SX(56)+SX(225)=CH2OX(57)+SX(771) 1.845000e+20 0.000 56.887
2726. SX(56) + SX(225) ⇔ CH2OX(57) + SX(912) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.4-11.6-2.3+2.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(533.106,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 529.3 to 533.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 126.50
S298 (cal/mol*K) = -12.16
G298 (kcal/mol) = 130.12
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(912); SX(56), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 529.3 to 533.1 kJ/mol to match endothermicity of reaction. SX(56)+SX(225)=CH2OX(57)+SX(912) 1.845000e+20 0.000 127.415
2729. CHOX2(64) + SX(225) ⇔ CH3X(35) + SX(342) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.19
S298 (cal/mol*K) = -26.97
G298 (kcal/mol) = 20.22
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(342); CHOX2(64), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(225)=CH3X(35)+SX(342) 1.405000e+24 -0.101 22.156
2730. CHOX2(64) + SX(225) ⇔ CH2OX2(55) + SX(869) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 6.54
S298 (cal/mol*K) = -22.53
G298 (kcal/mol) = 13.26
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(869); CHOX2(64), CH2OX2(55); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(225)=CH2OX2(55)+SX(869) 4.215000e+24 -0.101 22.156
2732. CHOX2(64) + SX(225) ⇔ CH2OX2(55) + SX(211) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -17.93
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = -10.53
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(211); CHOX2(64), CH2OX2(55); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(225)=CH2OX2(55)+SX(211) 1.405000e+24 -0.101 22.156
2733. CHOX2(64) + SX(225) ⇔ H*(10) + SX(919) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.75
S298 (cal/mol*K) = -26.56
G298 (kcal/mol) = 6.16
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(919); CHOX2(64), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(225)=H*(10)+SX(919) 7.173922e+24 -0.188 37.177
2734. CHOX2(64) + SX(225) ⇔ H*(10) + SX(920) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -4.83
S298 (cal/mol*K) = -28.70
G298 (kcal/mol) = 3.72
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(920); CHOX2(64), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(225)=H*(10)+SX(920) 2.391307e+24 -0.188 37.177
2735. CHOX2(64) + SX(225) ⇔ X(1) + SX(921) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+12.4+14.5+15.6
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(127.683,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 30.52
S298 (cal/mol*K) = -17.32
G298 (kcal/mol) = 35.68
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(921); SX(225), SX(921); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CHOX2(64)+SX(225)=X(1)+SX(921) 3.125000e+24 -0.475 30.517
2736. CHOX2(64) + SX(225) ⇔ X(1) + SX(922) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.3+1.3+7.1+10.0
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(339.927,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 81.24
S298 (cal/mol*K) = -12.87
G298 (kcal/mol) = 85.08
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(64), SX(922); SX(225), SX(922); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CHOX2(64)+SX(225)=X(1)+SX(922) 3.125000e+24 -0.475 81.244
2737. CHOX2(64) + SX(225) ⇔ O*(11) + SX(923) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.9+13.6+14.5+14.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(50.9919,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.96
S298 (cal/mol*K) = -27.07
G298 (kcal/mol) = 14.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(923); CHOX2(64), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+SX(225)=O*(11)+SX(923) 1.845000e+20 0.000 12.187
2738. CHOX2(64) + SX(225) ⇔ O*(11) + SX(924) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+11.2+12.9+13.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(97.6597,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 23.34
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = 31.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(924); CHOX2(64), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+SX(225)=O*(11)+SX(924) 1.845000e+20 0.000 23.341
2739. CHOX2(64) + SX(225) ⇔ CHX(34) + SX(771) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.2+14.9+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(40.4792,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.03
S298 (cal/mol*K) = -17.47
G298 (kcal/mol) = 5.18
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(771); CHOX2(64), CHX(34); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+SX(225)=CHX(34)+SX(771) 1.845000e+20 0.000 9.675
2740. CHOX2(64) + SX(225) ⇔ CHX(34) + SX(912) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.6+0.8+6.0+8.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(295.875,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 294.0 to 295.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.26
S298 (cal/mol*K) = -18.04
G298 (kcal/mol) = 75.63
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(912); CHOX2(64), CHX(34); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 294.0 to 295.9 kJ/mol to match endothermicity of reaction. CHOX2(64)+SX(225)=CHX(34)+SX(912) 1.845000e+20 0.000 70.716
2743. CH3X(35) + SX(227) ⇔ CH3OX(49) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -25.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.12
S298 (cal/mol*K) = 18.79
G298 (kcal/mol) = -17.72
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), SX(225); CH3X(35), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.4 to 0.0 kJ/mol. CH3X(35)+SX(227)=CH3OX(49)+SX(225) 1.000000e+17 0.000 0.000
2744. CH3OH*(23) + SX(869) ⇔ CH3OX(49) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -20.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.65
S298 (cal/mol*K) = 15.09
G298 (kcal/mol) = -14.15
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(869), SX(225); CH3OH*(23), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -20.2 to 0.0 kJ/mol. CH3OH*(23)+SX(869)=CH3OX(49)+SX(225) 3.000000e+17 0.000 0.000
2745. CH3OX(49) + SX(225) ⇔ HCO*(16) + SX(370) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -22.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.94
S298 (cal/mol*K) = -17.76
G298 (kcal/mol) = -5.64
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(370); CH3OX(49), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -22.9 to 0.0 kJ/mol. CH3OX(49)+SX(225)=HCO*(16)+SX(370) 1.000000e+17 0.000 0.000
2746. CH3OX(49) + SX(225) ⇔ CH3OH*(23) + SX(211) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -31.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.82
S298 (cal/mol*K) = -17.36
G298 (kcal/mol) = -9.64
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(211); CH3OX(49), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -31.0 to 0.0 kJ/mol. CH3OX(49)+SX(225)=CH3OH*(23)+SX(211) 1.000000e+17 0.000 0.000
2747. H*(10) + SX(925) ⇔ CH3OX(49) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -5.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.37
S298 (cal/mol*K) = 16.95
G298 (kcal/mol) = -7.42
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(925), SX(225); H*(10), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -5.0 to 0.0 kJ/mol. H*(10)+SX(925)=CH3OX(49)+SX(225) 1.000000e+17 0.000 0.000
2748. H*(10) + SX(518) ⇔ CH3OX(49) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+12.7+12.8+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(4.8863,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from 2.9 to 4.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.38
S298 (cal/mol*K) = 19.85
G298 (kcal/mol) = -4.53
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(518), SX(225); H*(10), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 2.9 to 4.9 kJ/mol to match endothermicity of reaction. H*(10)+SX(518)=CH3OX(49)+SX(225) 1.000000e+17 0.000 1.168
2749. CH3OX(49) + SX(225) ⇔ X(1) + SX(904) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 1.86
S298 (cal/mol*K) = -28.67
G298 (kcal/mol) = 10.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(49), SX(904); SX(225), SX(904); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH3OX(49)+SX(225)=X(1)+SX(904) 3.125000e+24 -0.475 28.011
2750. CH3OX(49) + SX(225) ⇔ X(1) + SX(905) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -8.42
S298 (cal/mol*K) = -32.59
G298 (kcal/mol) = 1.29
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(49), SX(905); SX(225), SX(905); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH3OX(49)+SX(225)=X(1)+SX(905) 3.125000e+24 -0.475 28.011
2751. CH3OX(49) + SX(225) ⇔ CH2X(36) + SX(246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+11.9+13.3+14.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(84.2126,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 83.6 to 84.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.98
S298 (cal/mol*K) = -23.31
G298 (kcal/mol) = 26.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(246); CH3OX(49), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 83.6 to 84.2 kJ/mol to match endothermicity of reaction. CH3OX(49)+SX(225)=CH2X(36)+SX(246) 1.845000e+20 0.000 20.127
2752. CH3OX(49) + SX(225) ⇔ CH2X(36) + SX(871) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.3-4.5+2.4+5.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(397.571,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 396.1 to 397.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 94.67
S298 (cal/mol*K) = -24.57
G298 (kcal/mol) = 101.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(871); CH3OX(49), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 396.1 to 397.6 kJ/mol to match endothermicity of reaction. CH3OX(49)+SX(225)=CH2X(36)+SX(871) 1.845000e+20 0.000 95.022
2753. CH3OX(49) + SX(225) ⇔ CH2OX(57) + SX(249) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.1+13.6+14.3
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(86.286,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 20.62
S298 (cal/mol*K) = -32.16
G298 (kcal/mol) = 30.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(249); CH3OX(49), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH3OX(49)+SX(225)=CH2OX(57)+SX(249) 3.690000e+20 0.000 20.623
2754. CH3OX(49) + SX(225) ⇔ CH2OX(57) + SX(870) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+13.9+14.8+15.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(51.3049,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.14
S298 (cal/mol*K) = -31.40
G298 (kcal/mol) = 15.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(870); CH3OX(49), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH3OX(49)+SX(225)=CH2OX(57)+SX(870) 3.690000e+20 0.000 12.262
2755. CH2OX2(55) + SX(225) ⇔ X(1) + SX(926) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -15.17
S298 (cal/mol*K) = -23.52
G298 (kcal/mol) = -8.16
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(926); SX(225), SX(926); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2OX2(55)+SX(225)=X(1)+SX(926) 3.125000e+24 -0.475 28.011
2756. CH2OX2(55) + SX(225) ⇔ X(1) + SX(927) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -28.02
S298 (cal/mol*K) = -28.16
G298 (kcal/mol) = -19.63
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(927); SX(225), SX(927); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2OX2(55)+SX(225)=X(1)+SX(927) 3.125000e+24 -0.475 28.011
2757. CH2OX2(55) + SX(225) ⇔ X(1) + SX(928) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -28.71
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -22.17
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(928); SX(225), SX(928); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2OX2(55)+SX(225)=X(1)+SX(928) 3.125000e+24 -0.475 28.011
2758. CH2OX2(55) + SX(225) ⇔ X(1) + SX(929) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+6.2+10.4+12.5
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(245.688,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 244.7 to 245.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.49
S298 (cal/mol*K) = -18.56
G298 (kcal/mol) = 64.02
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(55), SX(929); SX(225), SX(929); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 244.7 to 245.7 kJ/mol to match endothermicity of reaction. CH2OX2(55)+SX(225)=X(1)+SX(929) 3.125000e+24 -0.475 58.721
2759. CH2OX2(55) + SX(225) ⇔ O*(11) + SX(930) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.7+15.0+15.4+15.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(24.3141,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -9.22
S298 (cal/mol*K) = -21.44
G298 (kcal/mol) = -2.84
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(930); CH2OX2(55), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+SX(225)=O*(11)+SX(930) 1.845000e+20 0.000 5.811
2760. CH2OX2(55) + SX(225) ⇔ O*(11) + SX(931) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -36.05
S298 (cal/mol*K) = -29.96
G298 (kcal/mol) = -27.12
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(931); CH2OX2(55), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+SX(225)=O*(11)+SX(931) 1.845000e+20 0.000 0.000
2761. CH2OX2(55) + SX(225) ⇔ CH2X(36) + SX(771) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.9+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(40.5726,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.03
S298 (cal/mol*K) = -19.53
G298 (kcal/mol) = 5.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(771); CH2OX2(55), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+SX(225)=CH2X(36)+SX(771) 1.845000e+20 0.000 9.697
2762. CH2OX2(55) + SX(225) ⇔ CH2X(36) + SX(912) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.6+0.8+6.0+8.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(295.647,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 294.2 to 295.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.31
S298 (cal/mol*K) = -20.10
G298 (kcal/mol) = 76.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(912); CH2OX2(55), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 294.2 to 295.6 kJ/mol to match endothermicity of reaction. CH2OX2(55)+SX(225)=CH2X(36)+SX(912) 1.845000e+20 0.000 70.661
2765. SX(387) + SX(225) ⇔ X(1) + SX(932) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 11.68
S298 (cal/mol*K) = -28.32
G298 (kcal/mol) = 20.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(932); SX(225), SX(932); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(387)+SX(225)=X(1)+SX(932) 3.125000e+24 -0.475 28.011
2766. SX(387) + SX(225) ⇔ X(1) + SX(933) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -33.12
G298 (kcal/mol) = -3.03
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(933); SX(225), SX(933); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW SX(387)+SX(225)=X(1)+SX(933) 3.125000e+24 -0.475 28.011
2767. SX(387) + SX(225) ⇔ X(1) + SX(934) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -12.69
S298 (cal/mol*K) = -25.51
G298 (kcal/mol) = -5.09
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(934); SX(225), SX(934); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(387)+SX(225)=X(1)+SX(934) 3.125000e+24 -0.475 28.011
2768. SX(387) + SX(225) ⇔ X(1) + SX(935) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.3+6.8+10.8+12.8
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(234.365,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 229.6 to 234.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.87
S298 (cal/mol*K) = -23.92
G298 (kcal/mol) = 61.99
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(387), SX(935); SX(225), SX(935); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 229.6 to 234.4 kJ/mol to match endothermicity of reaction. SX(387)+SX(225)=X(1)+SX(935) 3.125000e+24 -0.475 56.014
2769. SX(387) + SX(225) ⇔ O*(11) + SX(936) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.1+15.7+15.9+16.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(10.9018,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.86
S298 (cal/mol*K) = -31.34
G298 (kcal/mol) = -7.52
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(387), SX(936); SX(225), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(387)+SX(225)=O*(11)+SX(936) 1.845000e+20 0.000 2.606
2770. SX(387) + SX(225) ⇔ O*(11) + SX(937) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.0+16.1+16.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(5.12627,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -20.14
S298 (cal/mol*K) = -37.22
G298 (kcal/mol) = -9.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(387), SX(937); SX(225), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(387)+SX(225)=O*(11)+SX(937) 1.845000e+20 0.000 1.225
2771. SX(387) + SX(225) ⇔ CO*(14) + SX(926) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.1+15.2+15.5+15.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(20.8946,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -11.17
S298 (cal/mol*K) = -35.71
G298 (kcal/mol) = -0.53
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(387), SX(926); SX(225), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(387)+SX(225)=CO*(14)+SX(926) 1.845000e+20 0.000 4.994
2772. SX(387) + SX(225) ⇔ CO*(14) + SX(927) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -24.02
S298 (cal/mol*K) = -40.34
G298 (kcal/mol) = -11.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(387), SX(927); SX(225), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(387)+SX(225)=CO*(14)+SX(927) 1.845000e+20 0.000 0.000
2773. SX(225) + SX(421) ⇔ X(1) + SX(938) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.67
S298 (cal/mol*K) = -25.80
G298 (kcal/mol) = 15.36
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(421), SX(938); SX(225), SX(938); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW SX(225)+SX(421)=X(1)+SX(938) 6.250000e+24 -0.475 28.011
2774. SX(225) + SX(421) ⇔ X(1) + SX(939) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -16.91
S298 (cal/mol*K) = -34.32
G298 (kcal/mol) = -6.68
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(421), SX(939); SX(225), SX(939); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW SX(225)+SX(421)=X(1)+SX(939) 6.250000e+24 -0.475 28.011
2775. SX(225) + SX(421) ⇔ CO*(14) + SX(936) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.3+15.4+15.8+16.0
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(22.123,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -10.47
S298 (cal/mol*K) = -33.09
G298 (kcal/mol) = -0.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(421), SX(936); SX(225), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(421)=CO*(14)+SX(936) 3.690000e+20 0.000 5.288
2776. SX(225) + SX(421) ⇔ CO*(14) + SX(937) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.9+15.7+16.0+16.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(16.3474,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -13.76
S298 (cal/mol*K) = -38.97
G298 (kcal/mol) = -2.14
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(421), SX(937); SX(225), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(421)=CO*(14)+SX(937) 3.690000e+20 0.000 3.907
2777. CH3X(35) + SX(510) ⇔ SX(213) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -51.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -24.49
S298 (cal/mol*K) = 19.19
G298 (kcal/mol) = -30.21
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(510), SX(213); CH3X(35), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -51.2 to 0.0 kJ/mol. CH3X(35)+SX(510)=SX(213)+SX(225) 1.000000e+17 0.000 0.000
2778. SX(869) + SX(227) ⇔ SX(213) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -33.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -16.20
S298 (cal/mol*K) = 20.00
G298 (kcal/mol) = -22.16
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(227), SX(213); SX(869), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -33.9 to 0.0 kJ/mol. SX(869)+SX(227)=SX(213)+SX(225) 1.000000e+17 0.000 0.000
2779. HCO*(16) + SX(518) ⇔ SX(213) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+11.9+12.3+12.4
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(21.1592,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from 12.2 to 21.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 5.83
S298 (cal/mol*K) = 20.62
G298 (kcal/mol) = -0.31
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(518), SX(213); HCO*(16), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 12.2 to 21.2 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(518)=SX(213)+SX(225) 1.000000e+17 0.000 5.057
2780. SX(213) + SX(225) ⇔ SX(211) + SX(227) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -17.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.27
S298 (cal/mol*K) = -22.28
G298 (kcal/mol) = -1.63
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(213), SX(227); SX(225), SX(211); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -17.3 to 0.0 kJ/mol. SX(213)+SX(225)=SX(211)+SX(227) 1.000000e+17 0.000 0.000
2781. H*(10) + SX(940) ⇔ SX(213) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -24.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.74
S298 (cal/mol*K) = 20.24
G298 (kcal/mol) = -17.77
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(940), SX(213); H*(10), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -24.6 to 0.0 kJ/mol. H*(10)+SX(940)=SX(213)+SX(225) 1.000000e+17 0.000 0.000
2782. H*(10) + SX(941) ⇔ SX(213) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -13.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.65
S298 (cal/mol*K) = 23.52
G298 (kcal/mol) = -13.66
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(941), SX(213); H*(10), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -13.9 to 0.0 kJ/mol. H*(10)+SX(941)=SX(213)+SX(225) 1.000000e+17 0.000 0.000
2783. SX(213) + SX(225) ⇔ X(1) + SX(942) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 11.68
S298 (cal/mol*K) = -28.32
G298 (kcal/mol) = 20.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(213), SX(942); SX(225), SX(942); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(213)+SX(225)=X(1)+SX(942) 3.125000e+24 -0.475 28.011
2784. SX(213) + SX(225) ⇔ X(1) + SX(943) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -12.90
S298 (cal/mol*K) = -33.12
G298 (kcal/mol) = -3.03
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(213), SX(943); SX(225), SX(943); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW SX(213)+SX(225)=X(1)+SX(943) 3.125000e+24 -0.475 28.011
2785. SX(213) + SX(225) ⇔ CO*(14) + SX(904) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+14.8+15.3+15.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(28.4966,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -6.84
S298 (cal/mol*K) = -35.99
G298 (kcal/mol) = 3.88
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(213), SX(904); SX(225), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(213)+SX(225)=CO*(14)+SX(904) 1.845000e+20 0.000 6.811
2786. SX(213) + SX(225) ⇔ CO*(14) + SX(905) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.2+15.7+15.9+16.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(10.4251,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -17.13
S298 (cal/mol*K) = -39.91
G298 (kcal/mol) = -5.23
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(213), SX(905); SX(225), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(213)+SX(225)=CO*(14)+SX(905) 1.845000e+20 0.000 2.492
2787. CH3X(35) + SX(560) ⇔ SX(206) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -53.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -25.42
S298 (cal/mol*K) = 12.28
G298 (kcal/mol) = -29.08
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(560), SX(206); CH3X(35), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -53.2 to 0.0 kJ/mol. CH3X(35)+SX(560)=SX(206)+SX(225) 2.000000e+17 0.000 0.000
2788. SX(219) + SX(869) ⇔ SX(206) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -31.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.27
S298 (cal/mol*K) = 13.60
G298 (kcal/mol) = -19.32
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(219), SX(206); SX(869), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -31.9 to 0.0 kJ/mol. SX(219)+SX(869)=SX(206)+SX(225) 2.000000e+17 0.000 0.000
2789. HCO*(16) + SX(568) ⇔ SX(206) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -0.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.22
S298 (cal/mol*K) = 0.90
G298 (kcal/mol) = -0.49
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(568), SX(206); HCO*(16), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -0.5 to 0.0 kJ/mol. HCO*(16)+SX(568)=SX(206)+SX(225) 1.000000e+17 0.000 0.000
2790. SX(206) + SX(225) ⇔ SX(219) + SX(211) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -19.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.20
S298 (cal/mol*K) = -15.88
G298 (kcal/mol) = -4.47
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(206), SX(219); SX(225), SX(211); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -19.3 to 0.0 kJ/mol. SX(206)+SX(225)=SX(219)+SX(211) 1.000000e+17 0.000 0.000
2791. H*(10) + SX(944) ⇔ SX(206) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -37.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.79
S298 (cal/mol*K) = 0.52
G298 (kcal/mol) = -17.94
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(944), SX(206); H*(10), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.2 to 0.0 kJ/mol. H*(10)+SX(944)=SX(206)+SX(225) 1.000000e+17 0.000 0.000
2792. H*(10) + SX(945) ⇔ SX(206) + SX(225) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -37.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.08
S298 (cal/mol*K) = 1.25
G298 (kcal/mol) = -18.45
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(945), SX(206); H*(10), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.8 to 0.0 kJ/mol. H*(10)+SX(945)=SX(206)+SX(225) 1.000000e+17 0.000 0.000
2793. SX(206) + SX(225) ⇔ X(1) + SX(946) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 9.05
S298 (cal/mol*K) = -30.51
G298 (kcal/mol) = 18.14
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(206), SX(946); SX(225), SX(946); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(206)+SX(225)=X(1)+SX(946) 3.125000e+24 -0.475 28.011
2794. SX(206) + SX(225) ⇔ X(1) + SX(947) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -11.81
S298 (cal/mol*K) = -35.35
G298 (kcal/mol) = -1.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(206), SX(947); SX(225), SX(947); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW SX(206)+SX(225)=X(1)+SX(947) 3.125000e+24 -0.475 28.011
2795. SX(206) + SX(225) ⇔ CO*(14) + SX(879) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.0+15.5+15.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(23.3592,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -9.77
S298 (cal/mol*K) = -38.22
G298 (kcal/mol) = 1.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(206), SX(879); SX(225), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(206)+SX(225)=CO*(14)+SX(879) 1.845000e+20 0.000 5.583
2796. SX(206) + SX(225) ⇔ CO*(14) + SX(880) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -33.78
S298 (cal/mol*K) = -39.47
G298 (kcal/mol) = -22.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(206), SX(880); SX(225), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(206)+SX(225)=CO*(14)+SX(880) 1.845000e+20 0.000 0.000
2799. CH4X(66) + SX(225) ⇔ H*(10) + SX(898) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.1+13.3+13.4+13.5
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(5.22241,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 5.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.98
S298 (cal/mol*K) = -60.68
G298 (kcal/mol) = 19.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(898); CH4X(66), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 5.2 kJ/mol to match endothermicity of reaction. CH4X(66)+SX(225)=H*(10)+SX(898) 4.000000e+17 0.000 1.248
2800. CH4X(66) + SX(225) ⇔ H*(10) + SX(899) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.49
S298 (cal/mol*K) = -58.16
G298 (kcal/mol) = 15.84
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(899); CH4X(66), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH4X(66)+SX(225)=H*(10)+SX(899) 4.000000e+17 0.000 0.000
2801. CH3X(35) + SX(225) ⇔ CH4X(66) + SX(869) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -18.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.81
S298 (cal/mol*K) = -3.18
G298 (kcal/mol) = -7.86
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(869); CH3X(35), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -18.4 to 0.0 kJ/mol. CH3X(35)+SX(225)=CH4X(66)+SX(869) 3.000000e+17 0.000 0.000
2802. CH3X(35) + SX(225) ⇔ HCO*(16) + C2H6X(599) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -55.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -26.72
S298 (cal/mol*K) = -13.67
G298 (kcal/mol) = -22.65
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), C2H6X(599); CH3X(35), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -55.9 to 0.0 kJ/mol. CH3X(35)+SX(225)=HCO*(16)+C2H6X(599) 1.000000e+17 0.000 0.000
2803. CH3X(35) + SX(225) ⇔ CH4X(66) + SX(211) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -69.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -33.28
S298 (cal/mol*K) = -5.46
G298 (kcal/mol) = -31.65
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(211); CH3X(35), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -69.6 to 0.0 kJ/mol. CH3X(35)+SX(225)=CH4X(66)+SX(211) 1.000000e+17 0.000 0.000
2804. CH3X(35) + SX(225) ⇔ H*(10) + SX(948) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -26.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.62
S298 (cal/mol*K) = -10.45
G298 (kcal/mol) = -9.51
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(948); CH3X(35), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -26.4 to 0.0 kJ/mol. CH3X(35)+SX(225)=H*(10)+SX(948) 3.000000e+17 0.000 0.000
2805. CH3X(35) + SX(225) ⇔ H*(10) + SX(949) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -33.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.87
S298 (cal/mol*K) = -4.86
G298 (kcal/mol) = -14.42
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(225), SX(949); CH3X(35), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*C-3R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -33.2 to 0.0 kJ/mol. CH3X(35)+SX(225)=H*(10)+SX(949) 1.000000e+17 0.000 0.000
2806. CH3X(35) + SX(225) ⇔ X(1) + SX(898) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -17.58
S298 (cal/mol*K) = -37.95
G298 (kcal/mol) = -6.27
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(35), SX(898); SX(225), SX(898); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH3X(35)+SX(225)=X(1)+SX(898) 3.125000e+24 -0.475 28.011
2807. CH3X(35) + SX(225) ⇔ X(1) + SX(899) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -20.05
S298 (cal/mol*K) = -35.43
G298 (kcal/mol) = -9.50
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(35), SX(899); SX(225), SX(899); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH3X(35)+SX(225)=X(1)+SX(899) 3.125000e+24 -0.475 28.011
2808. CH3X(35) + SX(225) ⇔ CH2X(36) + SX(249) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.3+14.5+15.0
SurfaceArrhenius(A=(5.535e+16,'m^2/(mol*s)'), n=0, Ea=(65.1092,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 13.99
S298 (cal/mol*K) = -38.89
G298 (kcal/mol) = 25.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(249); CH3X(35), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH3X(35)+SX(225)=CH2X(36)+SX(249) 5.535000e+20 0.000 15.561
2809. CH3X(35) + SX(225) ⇔ CH2X(36) + SX(870) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+14.7+15.4+15.7
SurfaceArrhenius(A=(5.535e+16,'m^2/(mol*s)'), n=0, Ea=(39.6501,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.50
S298 (cal/mol*K) = -38.14
G298 (kcal/mol) = 10.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(870); CH3X(35), CH2X(36); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH3X(35)+SX(225)=CH2X(36)+SX(870) 5.535000e+20 0.000 9.477
2810. SX(225) + SX(440) ⇔ CH3X(35) + SX(639) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.01
S298 (cal/mol*K) = -24.01
G298 (kcal/mol) = 17.17
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(639); SX(225), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW SX(225)+SX(440)=CH3X(35)+SX(639) 1.405000e+24 -0.101 22.156
2811. SX(225) + SX(440) ⇔ SX(869) + SX(446) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 4.05
S298 (cal/mol*K) = -21.32
G298 (kcal/mol) = 10.40
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(446); SX(225), SX(869); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW SX(225)+SX(440)=SX(869)+SX(446) 4.215000e+24 -0.101 22.156
2812. SX(225) + SX(440) ⇔ HCO*(16) + SX(656) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.31
S298 (cal/mol*K) = -25.44
G298 (kcal/mol) = -12.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(656); SX(225), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW SX(225)+SX(440)=HCO*(16)+SX(656) 1.405000e+24 -0.101 22.156
2813. SX(225) + SX(440) ⇔ SX(211) + SX(446) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.42
S298 (cal/mol*K) = -23.59
G298 (kcal/mol) = -13.39
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(446); SX(225), SX(211); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW SX(225)+SX(440)=SX(211)+SX(446) 1.405000e+24 -0.101 22.156
2814. SX(225) + SX(440) ⇔ H*(10) + SX(950) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.74
S298 (cal/mol*K) = -25.06
G298 (kcal/mol) = 4.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(950); SX(225), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW SX(225)+SX(440)=H*(10)+SX(950) 7.173922e+24 -0.188 37.177
2815. SX(225) + SX(440) ⇔ H*(10) + SX(951) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.83
S298 (cal/mol*K) = -28.35
G298 (kcal/mol) = 0.62
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(440), SX(951); SX(225), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW SX(225)+SX(440)=H*(10)+SX(951) 2.391307e+24 -0.188 37.177
2816. SX(225) + SX(440) ⇔ X(1) + SX(952) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.67
S298 (cal/mol*K) = -25.80
G298 (kcal/mol) = 15.36
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(952); SX(225), SX(952); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(225)+SX(440)=X(1)+SX(952) 3.125000e+24 -0.475 28.011
2817. SX(225) + SX(440) ⇔ X(1) + SX(953) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -16.91
S298 (cal/mol*K) = -30.11
G298 (kcal/mol) = -7.94
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(953); SX(225), SX(953); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW SX(225)+SX(440)=X(1)+SX(953) 3.125000e+24 -0.475 28.011
2818. SX(225) + SX(440) ⇔ X(1) + SX(954) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.3+12.1+14.4+15.5
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(132.812,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 128.0 to 132.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.60
S298 (cal/mol*K) = -16.74
G298 (kcal/mol) = 35.59
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(954); SX(225), SX(954); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 128.0 to 132.8 kJ/mol to match endothermicity of reaction. SX(225)+SX(440)=X(1)+SX(954) 3.125000e+24 -0.475 31.743
2819. SX(225) + SX(440) ⇔ X(1) + SX(955) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.9+1.0+7.0+9.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(345.514,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 340.3 to 345.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 81.33
S298 (cal/mol*K) = -12.30
G298 (kcal/mol) = 84.99
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(440), SX(955); SX(225), SX(955); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 340.3 to 345.5 kJ/mol to match endothermicity of reaction. SX(225)+SX(440)=X(1)+SX(955) 3.125000e+24 -0.475 82.580
2820. SX(225) + SX(440) ⇔ O*(11) + SX(956) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+13.4+14.3+14.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(55.2112,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.36
S298 (cal/mol*K) = -27.75
G298 (kcal/mol) = 16.63
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(956); SX(225), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(440)=O*(11)+SX(956) 1.845000e+20 0.000 13.196
2821. SX(225) + SX(440) ⇔ O*(11) + SX(957) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+11.0+12.8+13.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(99.8806,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 96.9 to 99.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.15
S298 (cal/mol*K) = -25.60
G298 (kcal/mol) = 30.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(957); SX(225), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 96.9 to 99.9 kJ/mol to match endothermicity of reaction. SX(225)+SX(440)=O*(11)+SX(957) 1.845000e+20 0.000 23.872
2822. SX(225) + SX(440) ⇔ SX(771) + SX(609) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+13.3+14.3+14.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(57.5563,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 9.69
S298 (cal/mol*K) = -2.71
G298 (kcal/mol) = 10.50
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(609); SX(225), SX(771); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(440)=SX(771)+SX(609) 1.845000e+20 0.000 13.756
2823. SX(225) + SX(440) ⇔ SX(912) + SX(609) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.9-1.3+4.5+7.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(337.085,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 334.6 to 337.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.98
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = 80.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(609); SX(225), SX(912); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 334.6 to 337.1 kJ/mol to match endothermicity of reaction. SX(225)+SX(440)=SX(912)+SX(609) 1.845000e+20 0.000 80.565
2824. SX(225) + SX(440) ⇔ COXX(63) + SX(936) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.0+16.1+16.2+16.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(2.54601,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -21.61
S298 (cal/mol*K) = -29.47
G298 (kcal/mol) = -12.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(936); SX(225), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(440)=COXX(63)+SX(936) 1.845000e+20 0.000 0.609
2825. SX(225) + SX(440) ⇔ COXX(63) + SX(937) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -24.90
S298 (cal/mol*K) = -35.35
G298 (kcal/mol) = -14.36
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(937); SX(225), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(440)=COXX(63)+SX(937) 1.845000e+20 0.000 0.000
2826. SX(225) + SX(440) ⇔ CO*(14) + SX(958) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.0+15.1+15.5+15.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(22.123,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -10.47
S298 (cal/mol*K) = -33.09
G298 (kcal/mol) = -0.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(958); SX(225), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(440)=CO*(14)+SX(958) 1.845000e+20 0.000 5.288
2827. SX(225) + SX(440) ⇔ CO*(14) + SX(959) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.6+15.4+15.7+15.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(16.3474,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -13.76
S298 (cal/mol*K) = -34.76
G298 (kcal/mol) = -3.40
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(440), SX(959); SX(225), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(440)=CO*(14)+SX(959) 1.845000e+20 0.000 3.907
2828. SX(225) + SX(62) ⇔ CH3X(35) + SX(171) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+6.7+8.8+9.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(120.16,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 120.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.05
S298 (cal/mol*K) = -24.25
G298 (kcal/mol) = 35.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(171); SX(225), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 120.2 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=CH3X(35)+SX(171) 1.000000e+17 0.000 28.719
2829. SX(225) + SX(62) ⇔ SX(869) + SX(136) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+8.4+10.1+10.9
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(97.6673,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 97.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.93
S298 (cal/mol*K) = -26.85
G298 (kcal/mol) = 30.93
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(136); SX(225), SX(869); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 97.7 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=SX(869)+SX(136) 3.000000e+17 0.000 23.343
2830. SX(225) + SX(62) ⇔ HCO*(16) + SX(595) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+12.8+12.9+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(3.79356,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 3.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.34
S298 (cal/mol*K) = -27.51
G298 (kcal/mol) = 8.53
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(595); SX(225), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 3.8 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=HCO*(16)+SX(595) 1.000000e+17 0.000 0.907 DUPLICATE
2831. SX(225) + SX(62) ⇔ SX(211) + SX(136) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.54
S298 (cal/mol*K) = -29.12
G298 (kcal/mol) = 7.14
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(136); SX(225), SX(211); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(62)=SX(211)+SX(136) 1.000000e+17 0.000 0.000
2832. SX(225) + SX(62) ⇔ H*(10) + SX(960) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+10.0+11.2+11.7
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(66.16,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 66.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.10
S298 (cal/mol*K) = -27.10
G298 (kcal/mol) = 23.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(960); SX(225), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 66.2 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=H*(10)+SX(960) 3.000000e+17 0.000 15.813
2833. SX(225) + SX(62) ⇔ H*(10) + SX(961) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+10.1+11.1+11.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(54.8878,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 54.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.21
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 20.80
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(961); SX(225), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 54.9 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=H*(10)+SX(961) 1.000000e+17 0.000 13.118
2834. SX(225) + SX(62) ⇔ CH3X(35) + SX(172) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+7.1+9.1+10.1
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(112.424,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 112.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.99
S298 (cal/mol*K) = -29.28
G298 (kcal/mol) = 34.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(172); SX(225), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 112.4 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=CH3X(35)+SX(172) 1.000000e+17 0.000 26.870
2835. SX(225) + SX(62) ⇔ SX(869) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.1+6.7+8.9+10.1
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(130.147,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 130.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.00
S298 (cal/mol*K) = -26.24
G298 (kcal/mol) = 38.82
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(169); SX(225), SX(869); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 130.1 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=SX(869)+SX(169) 3.000000e+17 0.000 31.106
2836. SX(225) + SX(62) ⇔ HCO*(16) + SX(596) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.0+7.5+9.3+10.3
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(104.87,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 104.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.54
S298 (cal/mol*K) = -30.81
G298 (kcal/mol) = 33.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(596); SX(225), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 104.9 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=HCO*(16)+SX(596) 1.000000e+17 0.000 25.065
2837. SX(225) + SX(62) ⇔ SX(211) + SX(169) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+11.6+12.1+12.3
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(26.5485,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 26.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.53
S298 (cal/mol*K) = -28.52
G298 (kcal/mol) = 15.03
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(169); SX(225), SX(211); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 26.5 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=SX(211)+SX(169) 1.000000e+17 0.000 6.345
2838. SX(225) + SX(62) ⇔ H*(10) + SX(962) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+4.6+7.6+9.0
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(169.679,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 169.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.77
S298 (cal/mol*K) = -31.10
G298 (kcal/mol) = 49.04
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(962); SX(225), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 169.7 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=H*(10)+SX(962) 3.000000e+17 0.000 40.554
2839. SX(225) + SX(62) ⇔ H*(10) + SX(963) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+10.6+11.4+11.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(46.1538,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 46.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.82
S298 (cal/mol*K) = -33.10
G298 (kcal/mol) = 19.69
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(963); SX(225), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 46.2 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=H*(10)+SX(963) 1.000000e+17 0.000 11.031
2840. SX(225) + SX(62) ⇔ HCOO*(17) + SX(898) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -14.00
S298 (cal/mol*K) = -49.98
G298 (kcal/mol) = 0.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(898); SX(225), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(62)=HCOO*(17)+SX(898) 1.000000e+17 0.000 0.000
2841. SX(225) + SX(62) ⇔ HCOO*(17) + SX(899) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -16.47
S298 (cal/mol*K) = -47.45
G298 (kcal/mol) = -2.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(899); SX(225), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(62)=HCOO*(17)+SX(899) 1.000000e+17 0.000 0.000
2842. SX(225) + SX(62) ⇔ CH3O*(21) + SX(879) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+8.4+9.9+10.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(88.7708,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 88.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.93
S298 (cal/mol*K) = -41.09
G298 (kcal/mol) = 33.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(879); SX(225), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 88.8 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=CH3O*(21)+SX(879) 1.000000e+17 0.000 21.217
2843. SX(225) + SX(62) ⇔ CH3O*(21) + SX(880) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -3.08
S298 (cal/mol*K) = -42.34
G298 (kcal/mol) = 9.54
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(880); SX(225), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-C=R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(62)=CH3O*(21)+SX(880) 1.000000e+17 0.000 0.000
2844. SX(225) + SX(62) ⇔ CH3X(35) + SX(882) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+12.4+12.6+12.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(11.3478,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 11.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.79
S298 (cal/mol*K) = -27.36
G298 (kcal/mol) = 9.94
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(882); SX(225), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 11.3 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=CH3X(35)+SX(882) 1.000000e+17 0.000 2.712
2845. SX(225) + SX(62) ⇔ CH3X(35) + SX(883) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.7+0.7+4.8+6.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(236.23,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-O] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 236.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.38
S298 (cal/mol*K) = -29.91
G298 (kcal/mol) = 64.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(883); SX(225), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-O] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 236.2 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=CH3X(35)+SX(883) 1.000000e+17 0.000 56.460
2846. SX(225) + SX(62) ⇔ SX(59) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -2.04
S298 (cal/mol*K) = -40.99
G298 (kcal/mol) = 10.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(59); SX(225), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(62)=SX(59)+SX(249) 3.000000e+17 0.000 0.000
2847. SX(225) + SX(62) ⇔ SX(59) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -16.52
S298 (cal/mol*K) = -40.23
G298 (kcal/mol) = -4.54
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(59); SX(225), SX(870); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(62)=SX(59)+SX(870) 3.000000e+17 0.000 0.000
2848. SX(225) + SX(62) ⇔ HCO*(16) + SX(595) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+12.8+12.9+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(3.79356,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 3.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.34
S298 (cal/mol*K) = -27.51
G298 (kcal/mol) = 8.53
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(595); SX(225), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 3.8 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=HCO*(16)+SX(595) 1.000000e+17 0.000 0.907 DUPLICATE
2849. SX(225) + SX(62) ⇔ HCO*(16) + SX(897) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0-2.0+3.0+5.5
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(286.697,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-O] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 286.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.89
S298 (cal/mol*K) = -28.93
G298 (kcal/mol) = 76.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(897); SX(225), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-O] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 286.7 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=HCO*(16)+SX(897) 1.000000e+17 0.000 68.522
2850. SX(225) + SX(62) ⇔ SX(60) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+9.5+10.7+11.3
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(66.2313,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 66.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.91
S298 (cal/mol*K) = -32.23
G298 (kcal/mol) = 25.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(60); SX(225), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 66.2 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=SX(60)+SX(249) 1.000000e+17 0.000 15.830
2851. SX(225) + SX(62) ⇔ SX(60) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+12.6+12.8+12.8
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(6.79607,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 6.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.42
S298 (cal/mol*K) = -31.48
G298 (kcal/mol) = 10.80
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(60); SX(225), SX(870); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 6.8 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=SX(60)+SX(870) 1.000000e+17 0.000 1.624
2852. SX(225) + SX(62) ⇔ H*(10) + SX(964) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+12.4+12.8+12.9
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(20.8349,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 20.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.15
S298 (cal/mol*K) = -40.76
G298 (kcal/mol) = 16.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(964); SX(225), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 20.8 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=H*(10)+SX(964) 3.000000e+17 0.000 4.980
2853. SX(225) + SX(62) ⇔ H*(10) + SX(965) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -6.13
S298 (cal/mol*K) = -44.68
G298 (kcal/mol) = 7.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(965); SX(225), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(62)=H*(10)+SX(965) 3.000000e+17 0.000 0.000
2854. SX(225) + SX(62) ⇔ H*(10) + SX(966) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+12.1+12.4+12.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(16.8377,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 16.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.86
S298 (cal/mol*K) = -37.22
G298 (kcal/mol) = 13.95
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(966); SX(225), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 16.8 kJ/mol to match endothermicity of reaction. SX(225)+SX(62)=H*(10)+SX(966) 1.000000e+17 0.000 4.024
2855. SX(225) + SX(62) ⇔ H*(10) + SX(967) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -14.46
S298 (cal/mol*K) = -42.64
G298 (kcal/mol) = -1.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(967); SX(225), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(62)=H*(10)+SX(967) 1.000000e+17 0.000 0.000
2856. SX(225) + SX(58) ⇔ X(1) + SX(968) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+9.7+12.8+14.3
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(178.467,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 176.8 to 178.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 42.26
S298 (cal/mol*K) = -16.67
G298 (kcal/mol) = 47.23
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(968); SX(225), SX(968); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 176.8 to 178.5 kJ/mol to match endothermicity of reaction. SX(225)+SX(58)=X(1)+SX(968) 3.125000e+24 -0.475 42.655
2857. SX(225) + SX(58) ⇔ X(1) + SX(969) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+11.3+13.8+15.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(148.178,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 146.6 to 148.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.04
S298 (cal/mol*K) = -16.59
G298 (kcal/mol) = 39.98
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(969); SX(225), SX(969); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 146.6 to 148.2 kJ/mol to match endothermicity of reaction. SX(225)+SX(58)=X(1)+SX(969) 3.125000e+24 -0.475 35.415
2858. SX(225) + SX(58) ⇔ X(1) + SX(970) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+7.5+11.3+13.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(222.108,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW Ea raised from 219.5 to 222.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 52.47
S298 (cal/mol*K) = -8.94
G298 (kcal/mol) = 55.14
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(970); SX(225), SX(970); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW ! Ea raised from 219.5 to 222.1 kJ/mol to match endothermicity of reaction. SX(225)+SX(58)=X(1)+SX(970) 3.125000e+24 -0.475 53.085
2859. SX(225) + SX(58) ⇔ X(1) + SX(971) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.4-7.2+1.4+5.8
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(503.719,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 502.2 to 503.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 120.03
S298 (cal/mol*K) = -11.52
G298 (kcal/mol) = 123.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(58), SX(971); SX(225), SX(971); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 502.2 to 503.7 kJ/mol to match endothermicity of reaction. SX(225)+SX(58)=X(1)+SX(971) 3.125000e+24 -0.475 120.392
2860. SX(225) + SX(58) ⇔ O*(11) + SX(972) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+8.6+11.2+12.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(146.286,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 145.6 to 146.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.81
S298 (cal/mol*K) = -24.67
G298 (kcal/mol) = 42.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(972); SX(225), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 145.6 to 146.3 kJ/mol to match endothermicity of reaction. SX(225)+SX(58)=O*(11)+SX(972) 1.845000e+20 0.000 34.963
2861. SX(225) + SX(58) ⇔ O*(11) + SX(973) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4+6.4+9.7+11.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(188.37,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 45.02
S298 (cal/mol*K) = -24.82
G298 (kcal/mol) = 52.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(973); SX(225), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(58)=O*(11)+SX(973) 1.845000e+20 0.000 45.022
2862. SX(225) + SX(58) ⇔ CHOX2(64) + SX(595) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.1+4.6+8.5+10.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(224.146,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 222.0 to 224.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.07
S298 (cal/mol*K) = -19.44
G298 (kcal/mol) = 58.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(595); SX(225), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 222.0 to 224.1 kJ/mol to match endothermicity of reaction. SX(225)+SX(58)=CHOX2(64)+SX(595) 1.845000e+20 0.000 53.572
2863. SX(225) + SX(58) ⇔ CHOX2(64) + SX(897) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.7-10.2-1.4+3.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(507.049,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 504.7 to 507.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 120.62
S298 (cal/mol*K) = -20.86
G298 (kcal/mol) = 126.84
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(897); SX(225), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 504.7 to 507.0 kJ/mol to match endothermicity of reaction. SX(225)+SX(58)=CHOX2(64)+SX(897) 1.845000e+20 0.000 121.188
2864. SX(225) + SX(58) ⇔ C2H4OX(61) + SX(771) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.7-3.7+2.9+6.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(382.905,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 91.52
S298 (cal/mol*K) = -9.22
G298 (kcal/mol) = 94.27
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(771); SX(225), C2H4OX(61); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(58)=C2H4OX(61)+SX(771) 1.845000e+20 0.000 91.517
2865. SX(225) + SX(58) ⇔ C2H4OX(61) + SX(912) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -54.5-19.1-7.3-1.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(676.971,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 161.80
S298 (cal/mol*K) = -9.80
G298 (kcal/mol) = 164.72
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(912); SX(225), C2H4OX(61); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(58)=C2H4OX(61)+SX(912) 1.845000e+20 0.000 161.800
2866. SX(225) + SX(58) ⇔ SX(294) + SX(249) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.0+5.1+8.9+10.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(212.826,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 50.87
S298 (cal/mol*K) = -28.33
G298 (kcal/mol) = 59.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(294); SX(225), SX(249); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(58)=SX(294)+SX(249) 1.845000e+20 0.000 50.867
2867. SX(225) + SX(58) ⇔ SX(294) + SX(870) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+8.3+11.0+12.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(152.21,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 36.38
S298 (cal/mol*K) = -27.58
G298 (kcal/mol) = 44.60
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(58), SX(294); SX(225), SX(870); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(58)=SX(294)+SX(870) 1.845000e+20 0.000 36.379
2868. HOCOXX(65) + SX(225) ⇔ CH3X(35) + SX(815) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -36.58
S298 (cal/mol*K) = -29.57
G298 (kcal/mol) = -27.77
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(815); HOCOXX(65), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(225)=CH3X(35)+SX(815) 1.405000e+24 -0.101 22.156
2869. HOCOXX(65) + SX(225) ⇔ SX(56) + SX(869) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -46.28
S298 (cal/mol*K) = -27.65
G298 (kcal/mol) = -38.04
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(869); HOCOXX(65), SX(56); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(225)=SX(56)+SX(869) 4.215000e+24 -0.101 22.156
2870. HOCOXX(65) + SX(225) ⇔ HCO*(16) + SX(822) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -71.09
S298 (cal/mol*K) = -31.28
G298 (kcal/mol) = -61.77
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(822); HOCOXX(65), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(225)=HCO*(16)+SX(822) 1.405000e+24 -0.101 22.156
2871. HOCOXX(65) + SX(225) ⇔ SX(56) + SX(211) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -70.75
S298 (cal/mol*K) = -29.93
G298 (kcal/mol) = -61.83
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(211); HOCOXX(65), SX(56); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(225)=SX(56)+SX(211) 1.405000e+24 -0.101 22.156
2872. HOCOXX(65) + SX(225) ⇔ H*(10) + SX(974) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+12.2+14.8+16.2
SurfaceArrhenius(A=(7.17392e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -53.07
S298 (cal/mol*K) = -30.58
G298 (kcal/mol) = -43.95
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(974); HOCOXX(65), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(225)=H*(10)+SX(974) 7.173922e+24 -0.188 37.177
2873. HOCOXX(65) + SX(225) ⇔ H*(10) + SX(975) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+11.7+14.4+15.7
SurfaceArrhenius(A=(2.39131e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -54.43
S298 (cal/mol*K) = -33.91
G298 (kcal/mol) = -44.32
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(975); HOCOXX(65), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(225)=H*(10)+SX(975) 2.391307e+24 -0.188 37.177
2874. HOCOXX(65) + SX(225) ⇔ X(1) + SX(976) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 22.32
S298 (cal/mol*K) = -22.98
G298 (kcal/mol) = 29.17
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCOXX(65), SX(976); SX(225), SX(976); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HOCOXX(65)+SX(225)=X(1)+SX(976) 3.125000e+24 -0.475 28.011
2875. HOCOXX(65) + SX(225) ⇔ X(1) + SX(977) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.4-0.8+5.8+9.0
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(379.611,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 376.0 to 379.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.88
S298 (cal/mol*K) = -15.58
G298 (kcal/mol) = 94.52
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HOCOXX(65), SX(977); SX(225), SX(977); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 376.0 to 379.6 kJ/mol to match endothermicity of reaction. HOCOXX(65)+SX(225)=X(1)+SX(977) 3.125000e+24 -0.475 90.729
2876. HOCOXX(65) + SX(225) ⇔ O*(11) + SX(978) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.0+10.1+11.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(177.217,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 175.7 to 177.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.98
S298 (cal/mol*K) = -24.10
G298 (kcal/mol) = 49.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(978); HOCOXX(65), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 175.7 to 177.2 kJ/mol to match endothermicity of reaction. HOCOXX(65)+SX(225)=O*(11)+SX(978) 1.845000e+20 0.000 42.356
2877. HOCOXX(65) + SX(225) ⇔ O*(11) + SX(979) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+12.8+13.9+14.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(66.6515,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 14.87
S298 (cal/mol*K) = -28.88
G298 (kcal/mol) = 23.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(979); HOCOXX(65), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+SX(225)=O*(11)+SX(979) 1.845000e+20 0.000 15.930
2878. HOCOXX(65) + SX(225) ⇔ COXX(63) + SX(246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+15.9+16.0+16.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(6.82958,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -19.17
S298 (cal/mol*K) = -22.13
G298 (kcal/mol) = -12.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(246); HOCOXX(65), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+SX(225)=COXX(63)+SX(246) 1.845000e+20 0.000 1.632
2879. HOCOXX(65) + SX(225) ⇔ COXX(63) + SX(871) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0+4.1+8.2+10.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(232.656,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 232.3 to 232.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.51
S298 (cal/mol*K) = -23.39
G298 (kcal/mol) = 62.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(871); HOCOXX(65), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 232.3 to 232.7 kJ/mol to match endothermicity of reaction. HOCOXX(65)+SX(225)=COXX(63)+SX(871) 1.845000e+20 0.000 55.606
2880. HOCOXX(65) + SX(225) ⇔ CHOX(181) + SX(771) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(41.227,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.40
S298 (cal/mol*K) = -16.36
G298 (kcal/mol) = 5.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(771); HOCOXX(65), CHOX(181); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+SX(225)=CHOX(181)+SX(771) 1.845000e+20 0.000 9.853
2881. HOCOXX(65) + SX(225) ⇔ CHOX(181) + SX(912) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.1+0.6+5.8+8.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(299.772,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 295.7 to 299.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.68
S298 (cal/mol*K) = -16.94
G298 (kcal/mol) = 75.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(225), SX(912); HOCOXX(65), CHOX(181); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 295.7 to 299.8 kJ/mol to match endothermicity of reaction. HOCOXX(65)+SX(225)=CHOX(181)+SX(912) 1.845000e+20 0.000 71.647
2882. SX(225) + SX(225) ⇔ CH3X(35) + SX(879) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+10.7+11.5+11.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(43.6888,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 43.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 9.82
S298 (cal/mol*K) = -59.40
G298 (kcal/mol) = 27.52
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(879); SX(225), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 43.7 kJ/mol to match endothermicity of reaction. SX(225)+SX(225)=CH3X(35)+SX(879) 1.000000e+17 0.000 10.442
2883. SX(225) + SX(225) ⇔ SX(869) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+12.7+13.0+13.1
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(14.3026,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 14.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.25
S298 (cal/mol*K) = -56.77
G298 (kcal/mol) = 20.17
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(249); SX(225), SX(869); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 14.3 kJ/mol to match endothermicity of reaction. SX(225)+SX(225)=SX(869)+SX(249) 3.000000e+17 0.000 3.418
2884. SX(225) + SX(225) ⇔ HCO*(16) + SX(898) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -16.35
S298 (cal/mol*K) = -63.42
G298 (kcal/mol) = 2.54
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(898); SX(225), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(225)=HCO*(16)+SX(898) 1.000000e+17 0.000 0.000
2885. SX(225) + SX(225) ⇔ SX(211) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -21.22
S298 (cal/mol*K) = -59.05
G298 (kcal/mol) = -3.62
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(249); SX(225), SX(211); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(225)=SX(211)+SX(249) 1.000000e+17 0.000 0.000
2886. SX(225) + SX(225) ⇔ H*(10) + SX(980) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.93
S298 (cal/mol*K) = -61.82
G298 (kcal/mol) = 16.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(980); SX(225), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(225)=H*(10)+SX(980) 3.000000e+17 0.000 0.000
2887. SX(225) + SX(225) ⇔ H*(10) + SX(981) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -5.95
S298 (cal/mol*K) = -59.67
G298 (kcal/mol) = 11.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(981); SX(225), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(225)=H*(10)+SX(981) 1.000000e+17 0.000 0.000
2888. SX(225) + SX(225) ⇔ CH3X(35) + SX(880) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -14.19
S298 (cal/mol*K) = -60.65
G298 (kcal/mol) = 3.88
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(880); SX(225), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(225)=CH3X(35)+SX(880) 1.000000e+17 0.000 0.000
2889. SX(225) + SX(225) ⇔ SX(869) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -11.24
S298 (cal/mol*K) = -56.02
G298 (kcal/mol) = 5.46
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(870); SX(225), SX(869); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(225)=SX(869)+SX(870) 3.000000e+17 0.000 0.000
2890. SX(225) + SX(225) ⇔ HCO*(16) + SX(899) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-C] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -18.83
S298 (cal/mol*K) = -60.89
G298 (kcal/mol) = -0.68
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(899); SX(225), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-C] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(225)=HCO*(16)+SX(899) 1.000000e+17 0.000 0.000
2891. SX(225) + SX(225) ⇔ SX(211) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -35.70
S298 (cal/mol*K) = -58.29
G298 (kcal/mol) = -18.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(870); SX(225), SX(211); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(225)=SX(211)+SX(870) 1.000000e+17 0.000 0.000
2892. SX(225) + SX(225) ⇔ H*(10) + SX(982) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -3.87
S298 (cal/mol*K) = -63.12
G298 (kcal/mol) = 14.93
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(982); SX(225), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(225)=H*(10)+SX(982) 3.000000e+17 0.000 0.000
2893. SX(225) + SX(225) ⇔ H*(10) + SX(983) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -30.53
S298 (cal/mol*K) = -64.47
G298 (kcal/mol) = -11.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(983); SX(225), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 3.0 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(225)=H*(10)+SX(983) 1.000000e+17 0.000 0.000
2894. X(1) + X(1) + CH3CHO(78) ⇔ SX(351) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -7.58
S298 (cal/mol*K) = -41.48
G298 (kcal/mol) = 4.78
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: CH3CHO(78), SX(351); X(1), SX(351); X(1), SX(351); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+CH3CHO(78)=SX(351) 1.000e-01 0.000 0.000 STICK
2895. SX(351) ⇔ O*(11) + C2H4X(868) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+7.9+9.4+10.2
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(82.3936,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 82.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.06
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = 20.81
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(351), O*(11); SX(351), C2H4X(868); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 82.4 kJ/mol to match endothermicity of reaction. SX(351)=O*(11)+C2H4X(868) 8.960000e+10 0.422 19.693
2896. SX(351) ⇔ SX(393) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+9.7+10.8+11.3
SurfaceArrhenius(A=(7.5e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Migration""")
H298 (kcal/mol) = 13.08
S298 (cal/mol*K) = 15.71
G298 (kcal/mol) = 8.40
! Template reaction: Surface_Migration ! Flux pairs: SX(351), SX(393); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Migration SX(351)=SX(393) 7.500000e+12 0.000 14.465
2897. X(1) + SX(351) ⇔ H*(10) + SX(293) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+16.6+16.9+17.1
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(18.4695,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 0.0 to 18.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.44
S298 (cal/mol*K) = -2.66
G298 (kcal/mol) = 5.23
! Template reaction: Surface_Dissociation ! Flux pairs: SX(351), SX(293); SX(351), H*(10); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 18.5 kJ/mol to match endothermicity of reaction. X(1)+SX(351)=H*(10)+SX(293) 3.710000e+21 0.000 4.414
2898. CO2(4) + SX(351) ⇔ SX(984) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.88
S298 (cal/mol*K) = -24.22
G298 (kcal/mol) = 13.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(984); SX(351), SX(984); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+SX(351)=SX(984) 1.000e-01 0.000 17.462 STICK
2899. CO2(4) + SX(351) ⇔ SX(985) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -7.13
S298 (cal/mol*K) = -29.12
G298 (kcal/mol) = 1.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(985); SX(351), SX(985); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+SX(351)=SX(985) 1.000e-01 0.000 17.462 STICK
2900. CO2(4) + SX(351) ⇔ SX(986) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.23
S298 (cal/mol*K) = -17.37
G298 (kcal/mol) = 21.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(986); SX(351), SX(986); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+SX(351)=SX(986) 1.000e-01 0.000 17.462 STICK
2901. CO2(4) + SX(351) ⇔ SX(987) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(295.958,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 292.2 to 296.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 69.83
S298 (cal/mol*K) = -21.07
G298 (kcal/mol) = 76.11
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(987); SX(351), SX(987); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 292.2 to 296.0 kJ/mol to match endothermicity of reaction. CO2(4)+SX(351)=SX(987) 1.000e-01 0.000 70.736 STICK
2902. CH2O(6) + SX(351) ⇔ SX(926) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -17.16
S298 (cal/mol*K) = -29.00
G298 (kcal/mol) = -8.52
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(926); SX(351), SX(926); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(351)=SX(926) 5.000e-02 0.000 17.462 STICK
2903. CH2O(6) + SX(351) ⇔ SX(927) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -30.00
S298 (cal/mol*K) = -33.63
G298 (kcal/mol) = -19.98
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(927); SX(351), SX(927); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(351)=SX(927) 5.000e-02 0.000 17.462 STICK
2904. CH2O(6) + SX(351) ⇔ SX(928) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -30.69
S298 (cal/mol*K) = -27.43
G298 (kcal/mol) = -22.52
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(928); SX(351), SX(928); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(351)=SX(928) 5.000e-02 0.000 17.462 STICK
2905. CH2O(6) + SX(351) ⇔ SX(929) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(240.353,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 236.4 to 240.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.50
S298 (cal/mol*K) = -24.04
G298 (kcal/mol) = 63.67
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(929); SX(351), SX(929); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 236.4 to 240.4 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(351)=SX(929) 5.000e-02 0.000 57.446 STICK
2906. HCOOH(7) + SX(351) ⇔ SX(913) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -3.21
S298 (cal/mol*K) = -26.04
G298 (kcal/mol) = 4.55
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(913); SX(351), SX(913); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(351)=SX(913) 5.000e-02 0.000 17.462 STICK
2907. HCOOH(7) + SX(351) ⇔ SX(914) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -10.43
S298 (cal/mol*K) = -25.96
G298 (kcal/mol) = -2.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(914); SX(351), SX(914); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(351)=SX(914) 5.000e-02 0.000 17.462 STICK
2908. HCOOH(7) + SX(351) ⇔ SX(915) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.00
S298 (cal/mol*K) = -18.32
G298 (kcal/mol) = 12.46
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(915); SX(351), SX(915); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(351)=SX(915) 5.000e-02 0.000 17.462 STICK
2909. HCOOH(7) + SX(351) ⇔ SX(916) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(313.227,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 312.0 to 313.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.56
S298 (cal/mol*K) = -20.89
G298 (kcal/mol) = 80.79
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(916); SX(351), SX(916); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 312.0 to 313.2 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(351)=SX(916) 5.000e-02 0.000 74.863 STICK
2910. SX(351) + HCOOCH3(9) ⇔ SX(968) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -2.40
S298 (cal/mol*K) = -28.03
G298 (kcal/mol) = 5.95
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(968); SX(351), SX(968); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(351)+HCOOCH3(9)=SX(968) 5.000e-02 0.000 17.462 STICK
2911. SX(351) + HCOOCH3(9) ⇔ SX(969) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -9.62
S298 (cal/mol*K) = -27.95
G298 (kcal/mol) = -1.30
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(969); SX(351), SX(969); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(351)+HCOOCH3(9)=SX(969) 5.000e-02 0.000 17.462 STICK
2912. SX(351) + HCOOCH3(9) ⇔ SX(970) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.81
S298 (cal/mol*K) = -20.30
G298 (kcal/mol) = 13.86
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(970); SX(351), SX(970); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(351)+HCOOCH3(9)=SX(970) 5.000e-02 0.000 17.462 STICK
2913. SX(351) + HCOOCH3(9) ⇔ SX(971) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(316.237,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 315.3 to 316.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.37
S298 (cal/mol*K) = -22.88
G298 (kcal/mol) = 82.19
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(971); SX(351), SX(971); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 315.3 to 316.2 kJ/mol to match endothermicity of reaction. SX(351)+HCOOCH3(9)=SX(971) 5.000e-02 0.000 75.582 STICK
2914. H2X(53) + SX(293) ⇔ H*(10) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.48
S298 (cal/mol*K) = -18.67
G298 (kcal/mol) = -1.92
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(293), SX(351); H2X(53), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(53)+SX(293)=H*(10)+SX(351) 4.782614e+24 -0.188 37.177
2915. O2X2(185) + C2H4X(868) ⇔ O*(11) + SX(351) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -68.25
S298 (cal/mol*K) = 3.93
G298 (kcal/mol) = -69.42
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(868), SX(351); O2X2(185), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(185)+C2H4X(868)=O*(11)+SX(351) 2.780000e+21 0.101 4.541
2916. OH*(12) + SX(293) ⇔ O*(11) + SX(351) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 24 used for C=*;*OH Exact match found for rate rule [C=*;*OH] Euclidian distance = 0 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.86
S298 (cal/mol*K) = -1.76
G298 (kcal/mol) = -7.33
! Template reaction: Surface_Abstraction ! Flux pairs: SX(293), SX(351); OH*(12), O*(11); ! From training reaction 24 used for C=*;*OH ! Exact match found for rate rule [C=*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction OH*(12)+SX(293)=O*(11)+SX(351) 1.390000e+21 0.101 4.541
2917. X(1) + SX(771) ⇔ O*(11) + SX(351) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+15.1+15.9+16.2
SurfaceArrhenius(A=(4.5e+16,'m^2/(mol*s)'), n=0.188, Ea=(39.798,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 9.51
S298 (cal/mol*K) = -19.15
G298 (kcal/mol) = 15.22
! Template reaction: Surface_Dissociation ! Flux pairs: SX(771), SX(351); SX(771), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(771)=O*(11)+SX(351) 4.500000e+20 0.188 9.512
2918. X(1) + SX(912) ⇔ O*(11) + SX(351) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -60.77
S298 (cal/mol*K) = -18.58
G298 (kcal/mol) = -55.24
! Template reaction: Surface_Dissociation ! Flux pairs: SX(912), SX(351); SX(912), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(912)=O*(11)+SX(351) 2.250000e+20 0.188 7.075
2919. H2O*(13) + SX(293) ⇔ OH*(12) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.19
S298 (cal/mol*K) = -10.15
G298 (kcal/mol) = 17.21
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(293), SX(351); H2O*(13), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+SX(293)=OH*(12)+SX(351) 8.140000e+24 -0.274 52.199
2920. O*(11) + SX(988) ⇔ CO*(14) + SX(351) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -29.11
S298 (cal/mol*K) = 0.28
G298 (kcal/mol) = -29.19
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(351); SX(988), CO*(14); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(988)=CO*(14)+SX(351) 5.296934e+21 -0.037 14.364
2922. CHOX2(64) + SX(211) ⇔ CO*(14) + SX(351) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.70
S298 (cal/mol*K) = -3.90
G298 (kcal/mol) = -7.54
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), SX(351); SX(211), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(211)=CO*(14)+SX(351) 1.390000e+21 0.101 4.541
2923. HCO*(16) + SX(293) ⇔ CO*(14) + SX(351) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.70
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = -7.54
! Template reaction: Surface_Abstraction ! Flux pairs: SX(293), SX(351); HCO*(16), CO*(14); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+SX(293)=CO*(14)+SX(351) 1.390000e+21 0.101 4.541
2924. X(1) + SX(989) ⇔ CO*(14) + SX(351) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -1.91
S298 (cal/mol*K) = -18.21
G298 (kcal/mol) = 3.52
! Template reaction: Surface_Dissociation ! Flux pairs: SX(989), SX(351); SX(989), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(989)=CO*(14)+SX(351) 7.359755e+22 -0.106 6.489
2925. X(1) + SX(990) ⇔ CO*(14) + SX(351) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -4.75
S298 (cal/mol*K) = -7.50
G298 (kcal/mol) = -2.51
! Template reaction: Surface_Dissociation ! Flux pairs: SX(990), SX(351); SX(990), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(990)=CO*(14)+SX(351) 1.460000e+24 -0.213 12.978
2926. CO*(14) + SX(351) ⇔ X(1) + SX(908) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.4-2.5+4.2+7.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(381.906,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 381.8 to 381.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 91.26
S298 (cal/mol*K) = 2.27
G298 (kcal/mol) = 90.58
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(908); CO*(14), SX(908); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 381.8 to 381.9 kJ/mol to match endothermicity of reaction. CO*(14)+SX(351)=X(1)+SX(908) 3.048000e+21 0.000 91.278
2927. CO*(14) + SX(351) ⇔ X(1) + SX(909) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.3+1.6+6.9+9.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(303.86,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 72.62
S298 (cal/mol*K) = 26.23
G298 (kcal/mol) = 64.81
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(909); CO*(14), SX(909); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+SX(351)=X(1)+SX(909) 3.048000e+21 0.000 72.624
2928. CO2*(15) + SX(351) ⇔ X(1) + SX(984) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 4.85
S298 (cal/mol*K) = -1.02
G298 (kcal/mol) = 5.15
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(984); CO2*(15), SX(984); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(351)=X(1)+SX(984) 6.250000e+24 -0.475 28.011
2929. CO2*(15) + SX(351) ⇔ X(1) + SX(985) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -8.17
S298 (cal/mol*K) = -5.92
G298 (kcal/mol) = -6.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(985); CO2*(15), SX(985); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(351)=X(1)+SX(985) 6.250000e+24 -0.475 28.011
2930. CO2*(15) + SX(351) ⇔ X(1) + SX(986) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 15.20
S298 (cal/mol*K) = 5.83
G298 (kcal/mol) = 13.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(986); CO2*(15), SX(986); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(351)=X(1)+SX(986) 6.250000e+24 -0.475 28.011
2931. CO2*(15) + SX(351) ⇔ X(1) + SX(987) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.6+4.3+9.2+11.7
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(288.701,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 287.8 to 288.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 68.79
S298 (cal/mol*K) = 2.13
G298 (kcal/mol) = 68.16
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(987); CO2*(15), SX(987); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 287.8 to 288.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(351)=X(1)+SX(987) 6.250000e+24 -0.475 69.001
2932. CO2*(15) + SX(351) ⇔ O*(11) + SX(991) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.9+14.7+15.3+15.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(35.086,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -3.09
S298 (cal/mol*K) = -12.22
G298 (kcal/mol) = 0.55
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(991); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(351)=O*(11)+SX(991) 3.690000e+20 0.000 8.386
2933. CO2*(15) + SX(351) ⇔ CO3X2(278) + C2H4X(868) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+7.5+10.5+12.0
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(173.319,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 41.42
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = 43.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), C2H4X(868); CO2*(15), CO3X2(278); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(351)=CO3X2(278)+C2H4X(868) 3.690000e+20 0.000 41.424
2934. CO2*(15) + SX(351) ⇔ CHOX2(64) + SX(216) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+12.9+14.1+14.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(69.7376,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 69.6 to 69.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.56
S298 (cal/mol*K) = -7.75
G298 (kcal/mol) = 18.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(216); CO2*(15), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 69.6 to 69.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(351)=CHOX2(64)+SX(216) 3.690000e+20 0.000 16.668
2935. CO2*(15) + SX(351) ⇔ HCOO*(17) + SX(293) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+13.9+14.8+15.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(50.6896,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.78
S298 (cal/mol*K) = -17.21
G298 (kcal/mol) = 10.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(293); CO2*(15), HCOO*(17); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(351)=HCOO*(17)+SX(293) 3.690000e+20 0.000 12.115
2936. CO2*(15) + SX(351) ⇔ O*(11) + SX(990) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+13.4+14.5+15.0
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(60.6607,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 11.46
S298 (cal/mol*K) = -7.82
G298 (kcal/mol) = 13.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(990); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(351)=O*(11)+SX(990) 3.690000e+20 0.000 14.498
2937. CO2*(15) + SX(351) ⇔ CO3X2(279) + C2H4X(868) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.2-7.8+0.3+4.4
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(466.961,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 466.9 to 467.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 111.60
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = 112.41
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), C2H4X(868); CO2*(15), CO3X2(279); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 466.9 to 467.0 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(351)=CO3X2(279)+C2H4X(868) 3.690000e+20 0.000 111.606
2938. CO2*(15) + SX(351) ⇔ CHOX2(64) + SX(60) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.7+10.6+12.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(170.663,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 169.7 to 170.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.55
S298 (cal/mol*K) = -3.83
G298 (kcal/mol) = 41.69
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(60); CO2*(15), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 169.7 to 170.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(351)=CHOX2(64)+SX(60) 3.690000e+20 0.000 40.790
2939. CO2*(15) + SX(351) ⇔ COOH*(18) + SX(293) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.6+13.6+14.6+15.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(56.7832,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] Euclidian distance = 4.47213595499958 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 9.25
S298 (cal/mol*K) = -7.50
G298 (kcal/mol) = 11.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(293); CO2*(15), COOH*(18); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] ! Euclidian distance = 4.47213595499958 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(351)=COOH*(18)+SX(293) 3.690000e+20 0.000 13.572
2940. CH2O*(20) + SX(293) ⇔ HCO*(16) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.89
S298 (cal/mol*K) = -12.28
G298 (kcal/mol) = -6.24
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(293), SX(351); CH2O*(20), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O*(20)+SX(293)=HCO*(16)+SX(351) 2.810000e+24 -0.101 22.156
2941. HCO*(16) + SX(351) ⇔ X(1) + SX(921) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.2+6.6+10.2+12.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(207.853,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 49.68
S298 (cal/mol*K) = 8.22
G298 (kcal/mol) = 47.23
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(921); HCO*(16), SX(921); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+SX(351)=X(1)+SX(921) 3.048000e+21 0.000 49.678
2942. HCO*(16) + SX(351) ⇔ X(1) + SX(922) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.4-4.5+2.9+6.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(420.096,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 100.41
S298 (cal/mol*K) = 12.66
G298 (kcal/mol) = 96.63
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(922); HCO*(16), SX(922); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+SX(351)=X(1)+SX(922) 3.048000e+21 0.000 100.405
2943. HCOOH*(19) + SX(293) ⇔ HCOO*(17) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.98
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = 4.47
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(293), SX(351); HCOOH*(19), HCOO*(17); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HCOOH*(19)+SX(293)=HCOO*(17)+SX(351) 4.070000e+24 -0.274 52.199
2944. CHOX2(64) + SX(238) ⇔ COOH*(18) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -4.37
S298 (cal/mol*K) = -23.52
G298 (kcal/mol) = 2.64
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(238), SX(351); CHOX2(64), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(238)=COOH*(18)+SX(351) 1.405000e+24 -0.101 22.156
2945. HCOOH*(19) + SX(293) ⇔ COOH*(18) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 5.45
S298 (cal/mol*K) = 1.35
G298 (kcal/mol) = 5.04
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(293), SX(351); HCOOH*(19), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HCOOH*(19)+SX(293)=COOH*(18)+SX(351) 1.405000e+24 -0.101 22.156
2946. COOH*(18) + SX(351) ⇔ X(1) + SX(976) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+8.6+11.6+13.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(169.942,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 36.36
S298 (cal/mol*K) = 1.85
G298 (kcal/mol) = 35.80
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(976); COOH*(18), SX(976); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+SX(351)=X(1)+SX(976) 3.048000e+21 0.000 40.617
2947. COOH*(18) + SX(351) ⇔ X(1) + SX(977) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.9-5.2+2.3+6.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(434.773,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 103.91
S298 (cal/mol*K) = 9.24
G298 (kcal/mol) = 101.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(977); COOH*(18), SX(977); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+SX(351)=X(1)+SX(977) 3.048000e+21 0.000 103.913
2948. HCOOH*(19) + SX(351) ⇔ X(1) + SX(913) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 9.34
S298 (cal/mol*K) = 7.10
G298 (kcal/mol) = 7.22
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(913); HCOOH*(19), SX(913); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOOH*(19)+SX(351)=X(1)+SX(913) 3.125000e+24 -0.475 28.011
2949. HCOOH*(19) + SX(351) ⇔ X(1) + SX(914) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 2.12
S298 (cal/mol*K) = 7.18
G298 (kcal/mol) = -0.02
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(914); HCOOH*(19), SX(914); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOOH*(19)+SX(351)=X(1)+SX(914) 3.125000e+24 -0.475 28.011
2950. HCOOH*(19) + SX(351) ⇔ X(1) + SX(915) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.55
S298 (cal/mol*K) = 14.82
G298 (kcal/mol) = 15.13
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(915); HCOOH*(19), SX(915); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCOOH*(19)+SX(351)=X(1)+SX(915) 3.125000e+24 -0.475 28.011
2951. HCOOH*(19) + SX(351) ⇔ X(1) + SX(916) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.0-0.0+6.3+9.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(365.652,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 364.5 to 365.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.11
S298 (cal/mol*K) = 12.25
G298 (kcal/mol) = 83.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(916); HCOOH*(19), SX(916); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 364.5 to 365.7 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(351)=X(1)+SX(916) 3.125000e+24 -0.475 87.393
2952. HCOOH*(19) + SX(351) ⇔ O*(11) + SX(992) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+13.0+14.1+14.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(62.3671,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 12.43
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = 11.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(992); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(351)=O*(11)+SX(992) 1.845000e+20 0.000 14.906
2953. HCOOH*(19) + SX(351) ⇔ SX(286) + C2H4X(868) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+9.3+11.6+12.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(134.002,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 132.1 to 134.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.58
S298 (cal/mol*K) = 8.68
G298 (kcal/mol) = 29.00
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), C2H4X(868); HCOOH*(19), SX(286); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 132.1 to 134.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(351)=SX(286)+C2H4X(868) 1.845000e+20 0.000 32.027
2954. HCOOH*(19) + SX(351) ⇔ CHOX2(64) + SX(246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+11.8+13.3+14.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(86.079,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 84.3 to 86.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.15
S298 (cal/mol*K) = 4.33
G298 (kcal/mol) = 18.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(246); HCOOH*(19), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 84.3 to 86.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(351)=CHOX2(64)+SX(246) 1.845000e+20 0.000 20.573
2955. HCOOH*(19) + SX(351) ⇔ CH3O2*(22) + SX(293) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+12.2+13.6+14.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(77.5703,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 18.54
S298 (cal/mol*K) = 0.49
G298 (kcal/mol) = 18.39
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(293); HCOOH*(19), CH3O2*(22); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(351)=CH3O2*(22)+SX(293) 1.845000e+20 0.000 18.540
2956. HCOOH*(19) + SX(351) ⇔ O*(11) + SX(918) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.8+13.0+14.1+14.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(61.789,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 12.10
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = 12.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(918); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(351)=O*(11)+SX(918) 1.845000e+20 0.000 14.768
2957. HCOOH*(19) + SX(351) ⇔ SX(288) + C2H4X(868) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.2-5.5+1.8+5.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(415.89,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 415.5 to 415.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 99.31
S298 (cal/mol*K) = 8.27
G298 (kcal/mol) = 96.84
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), C2H4X(868); HCOOH*(19), SX(288); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 415.5 to 415.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(351)=SX(288)+C2H4X(868) 1.845000e+20 0.000 99.400
2958. HCOOH*(19) + SX(351) ⇔ CHOX2(64) + SX(169) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.4+6.5+9.7+11.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(187.879,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 186.1 to 187.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.47
S298 (cal/mol*K) = 0.74
G298 (kcal/mol) = 44.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(169); HCOOH*(19), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 186.1 to 187.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(351)=CHOX2(64)+SX(169) 1.845000e+20 0.000 44.904
2959. HCOOH*(19) + SX(351) ⇔ CH3O2X(52) + SX(293) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+10.0+12.1+13.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(120.434,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 28.78
S298 (cal/mol*K) = 4.13
G298 (kcal/mol) = 27.55
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(293); HCOOH*(19), CH3O2X(52); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(351)=CH3O2X(52)+SX(293) 1.845000e+20 0.000 28.784
2960. CH2O*(20) + SX(351) ⇔ X(1) + SX(926) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -4.67
S298 (cal/mol*K) = -9.53
G298 (kcal/mol) = -1.83
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(926); CH2O*(20), SX(926); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(351)=X(1)+SX(926) 3.125000e+24 -0.475 28.011
2961. CH2O*(20) + SX(351) ⇔ X(1) + SX(927) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -17.51
S298 (cal/mol*K) = -14.17
G298 (kcal/mol) = -13.29
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(927); CH2O*(20), SX(927); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(351)=X(1)+SX(927) 3.125000e+24 -0.475 28.011
2962. CH2O*(20) + SX(351) ⇔ X(1) + SX(928) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -18.21
S298 (cal/mol*K) = -7.97
G298 (kcal/mol) = -15.83
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(928); CH2O*(20), SX(928); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(351)=X(1)+SX(928) 3.125000e+24 -0.475 28.011
2963. CH2O*(20) + SX(351) ⇔ X(1) + SX(929) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.0+3.9+8.9+11.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(289.559,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 288.7 to 289.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 68.99
S298 (cal/mol*K) = -4.57
G298 (kcal/mol) = 70.35
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(929); CH2O*(20), SX(929); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 288.7 to 289.6 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(351)=X(1)+SX(929) 3.125000e+24 -0.475 69.206
2964. CH2O*(20) + SX(351) ⇔ O*(11) + SX(993) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.2+14.9+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(40.4397,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.05
S298 (cal/mol*K) = -12.49
G298 (kcal/mol) = 3.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(993); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(351)=O*(11)+SX(993) 1.845000e+20 0.000 9.665
2965. CH2O*(20) + SX(351) ⇔ SX(290) + C2H4X(868) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.4+12.8+14.0+14.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(66.0281,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 14.51
S298 (cal/mol*K) = -12.14
G298 (kcal/mol) = 18.13
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), C2H4X(868); CH2O*(20), SX(290); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(351)=SX(290)+C2H4X(868) 1.845000e+20 0.000 15.781
2967. CH2O*(20) + SX(351) ⇔ CH3O*(21) + SX(293) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+13.9+14.7+15.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(46.0136,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 3.12
S298 (cal/mol*K) = -20.24
G298 (kcal/mol) = 9.15
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(293); CH2O*(20), CH3O*(21); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(351)=CH3O*(21)+SX(293) 1.845000e+20 0.000 10.998
2968. CH2O*(20) + SX(351) ⇔ O*(11) + SX(931) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -25.55
S298 (cal/mol*K) = -15.98
G298 (kcal/mol) = -20.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(931); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(351)=O*(11)+SX(931) 1.845000e+20 0.000 0.000
2969. CH2O*(20) + SX(351) ⇔ SX(292) + C2H4X(868) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.3-1.5+4.4+7.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(340.554,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 339.0 to 340.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 81.01
S298 (cal/mol*K) = -12.21
G298 (kcal/mol) = 84.66
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), C2H4X(868); CH2O*(20), SX(292); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 339.0 to 340.6 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(351)=SX(292)+C2H4X(868) 1.845000e+20 0.000 81.394
2970. CH2O*(20) + SX(351) ⇔ CHOX2(64) + SX(250) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+13.5+14.5+14.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(52.0235,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.54
S298 (cal/mol*K) = -20.28
G298 (kcal/mol) = 12.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(250); CH2O*(20), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(351)=CHOX2(64)+SX(250) 1.845000e+20 0.000 12.434
2971. CH2O*(20) + SX(351) ⇔ CH3OX(49) + SX(293) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.0+15.1+15.5+15.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(21.9705,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -10.56
S298 (cal/mol*K) = -20.02
G298 (kcal/mol) = -4.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(293); CH2O*(20), CH3OX(49); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(351)=CH3OX(49)+SX(293) 1.845000e+20 0.000 5.251
2972. CHOX2(64) + DMEX(253) ⇔ CH3O*(21) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.05
S298 (cal/mol*K) = -5.08
G298 (kcal/mol) = -5.54
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: DMEX(253), SX(351); CHOX2(64), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+DMEX(253)=CH3O*(21)+SX(351) 8.140000e+24 -0.274 52.199
2973. CH3OH*(23) + SX(293) ⇔ CH3O*(21) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.34
S298 (cal/mol*K) = -8.38
G298 (kcal/mol) = 11.84
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(293), SX(351); CH3OH*(23), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH3OH*(23)+SX(293)=CH3O*(21)+SX(351) 4.070000e+24 -0.274 52.199
2974. CHOX2(64) + SX(256) ⇔ CH3O2*(22) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -10.32
S298 (cal/mol*K) = 1.49
G298 (kcal/mol) = -10.77
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(256), SX(351); CHOX2(64), CH3O2*(22); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(256)=CH3O2*(22)+SX(351) 4.070000e+24 -0.274 52.199
2975. SX(184) + SX(293) ⇔ CH3O2*(22) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.45
S298 (cal/mol*K) = -22.14
G298 (kcal/mol) = 3.15
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(293), SX(351); SX(184), CH3O2*(22); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(184)+SX(293)=CH3O2*(22)+SX(351) 8.140000e+24 -0.274 52.199
2976. O*(11) + SX(994) ⇔ COXX(63) + SX(351) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.61
S298 (cal/mol*K) = -5.13
G298 (kcal/mol) = -32.08
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(351); SX(994), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(994)=COXX(63)+SX(351) 5.296934e+21 -0.037 14.364
2977. COXX(63) + SX(351) ⇔ CO2X3(270) + C2H4X(868) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -34.03
S298 (cal/mol*K) = -7.86
G298 (kcal/mol) = -31.69
! Template reaction: Surface_Abstraction ! Flux pairs: SX(351), C2H4X(868); COXX(63), CO2X3(270); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction COXX(63)+SX(351)=CO2X3(270)+C2H4X(868) 4.400000e+22 0.101 10.134
2978. CHOX2(64) + SX(293) ⇔ COXX(63) + SX(351) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.84
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -19.76
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(64), SX(351); SX(293), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(293)=COXX(63)+SX(351) 1.390000e+21 0.101 4.541 DUPLICATE
2979. CHOX2(64) + SX(293) ⇔ COXX(63) + SX(351) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.84
S298 (cal/mol*K) = -0.28
G298 (kcal/mol) = -19.76
! Template reaction: Surface_Abstraction ! Flux pairs: SX(293), SX(351); CHOX2(64), COXX(63); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(293)=COXX(63)+SX(351) 1.390000e+21 0.101 4.541 DUPLICATE
2980. X(1) + SX(995) ⇔ COXX(63) + SX(351) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -13.05
S298 (cal/mol*K) = -14.59
G298 (kcal/mol) = -8.70
! Template reaction: Surface_Dissociation ! Flux pairs: SX(995), SX(351); SX(995), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(995)=COXX(63)+SX(351) 7.359755e+22 -0.106 6.489
2981. X(1) + SX(996) ⇔ COXX(63) + SX(351) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 1.88
S298 (cal/mol*K) = -8.09
G298 (kcal/mol) = 4.30
! Template reaction: Surface_Dissociation ! Flux pairs: SX(996), SX(351); SX(996), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(996)=COXX(63)+SX(351) 1.460000e+24 -0.213 12.978
2982. O*(11) + SX(997) ⇔ CHOX2(64) + SX(351) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -18.26
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -17.11
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(351); SX(997), CHOX2(64); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(997)=CHOX2(64)+SX(351) 5.296934e+21 -0.037 14.364
2983. SX(336) + C2H4X(868) ⇔ CHOX2(64) + SX(351) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -4.75
S298 (cal/mol*K) = 1.75
G298 (kcal/mol) = -5.27
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(868), SX(351); SX(336), CHOX2(64); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(336)+C2H4X(868)=CHOX2(64)+SX(351) 2.780000e+21 0.101 4.541
2984. CH2OX2(55) + SX(293) ⇔ CHOX2(64) + SX(351) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.23
S298 (cal/mol*K) = -0.73
G298 (kcal/mol) = -1.02
! Template reaction: Surface_Abstraction ! Flux pairs: SX(293), SX(351); CH2OX2(55), CHOX2(64); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX2(55)+SX(293)=CHOX2(64)+SX(351) 2.780000e+21 0.101 4.541
2985. X(1) + SX(998) ⇔ CHOX2(64) + SX(351) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.2+16.8+17.4+17.7
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(32.562,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 7.78
S298 (cal/mol*K) = -8.78
G298 (kcal/mol) = 10.40
! Template reaction: Surface_Dissociation ! Flux pairs: SX(998), SX(351); SX(998), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(998)=CHOX2(64)+SX(351) 7.359755e+22 -0.106 7.783
2986. X(1) + SX(999) ⇔ CHOX2(64) + SX(351) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.8+3.3+8.7+11.4
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(309.833,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 74.05
S298 (cal/mol*K) = -3.57
G298 (kcal/mol) = 75.12
! Template reaction: Surface_Dissociation ! Flux pairs: SX(999), SX(351); SX(999), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(999)=CHOX2(64)+SX(351) 1.460000e+24 -0.213 74.052
2987. CHOX2(64) + SX(370) ⇔ CH3OX(49) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.22
S298 (cal/mol*K) = -7.77
G298 (kcal/mol) = -5.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(351); CHOX2(64), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(370)=CH3OX(49)+SX(351) 1.405000e+24 -0.101 22.156
2988. CH3OH*(23) + SX(293) ⇔ CH3OX(49) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -4.34
S298 (cal/mol*K) = -8.17
G298 (kcal/mol) = -1.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(293), SX(351); CH3OH*(23), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH3OH*(23)+SX(293)=CH3OX(49)+SX(351) 4.215000e+24 -0.101 22.156
2989. SX(387) + SX(351) ⇔ X(1) + SX(1000) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+6.7+10.3+12.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(206.708,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 205.3 to 206.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.06
S298 (cal/mol*K) = 9.90
G298 (kcal/mol) = 46.11
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(1000); SX(387), SX(1000); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 205.3 to 206.7 kJ/mol to match endothermicity of reaction. SX(387)+SX(351)=X(1)+SX(1000) 3.048000e+21 0.000 49.405
2990. SX(387) + SX(351) ⇔ X(1) + SX(1001) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.3-4.4+2.9+6.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(419.41,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 417.5 to 419.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 99.79
S298 (cal/mol*K) = 14.34
G298 (kcal/mol) = 95.52
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(1001); SX(387), SX(1001); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 417.5 to 419.4 kJ/mol to match endothermicity of reaction. SX(387)+SX(351)=X(1)+SX(1001) 3.048000e+21 0.000 100.241
2991. SX(351) + SX(421) ⇔ X(1) + SX(954) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.5+6.7+10.4+12.2
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(212.907,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 208.2 to 212.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.76
S298 (cal/mol*K) = 8.79
G298 (kcal/mol) = 47.14
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(954); SX(421), SX(954); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 208.2 to 212.9 kJ/mol to match endothermicity of reaction. SX(351)+SX(421)=X(1)+SX(954) 6.096000e+21 0.000 50.886
2992. SX(351) + SX(421) ⇔ X(1) + SX(955) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.7-4.4+3.0+6.7
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(425.608,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 420.4 to 425.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 100.49
S298 (cal/mol*K) = 13.23
G298 (kcal/mol) = 96.55
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(955); SX(421), SX(955); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 420.4 to 425.6 kJ/mol to match endothermicity of reaction. SX(351)+SX(421)=X(1)+SX(955) 6.096000e+21 0.000 101.723
2993. CHOX2(64) + SX(518) ⇔ SX(213) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -13.33
S298 (cal/mol*K) = -4.92
G298 (kcal/mol) = -11.87
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(518), SX(213); CHOX2(64), SX(351); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(518)=SX(213)+SX(351) 1.405000e+24 -0.101 22.156
2994. SX(293) + SX(227) ⇔ SX(213) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -10.89
S298 (cal/mol*K) = -3.25
G298 (kcal/mol) = -9.92
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(227), SX(213); SX(293), SX(351); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW SX(293)+SX(227)=SX(213)+SX(351) 1.405000e+24 -0.101 22.156
2995. SX(213) + SX(351) ⇔ X(1) + SX(1002) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.0+5.7+9.7+11.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(224.733,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 223.4 to 224.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.39
S298 (cal/mol*K) = 9.61
G298 (kcal/mol) = 50.53
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(1002); SX(213), SX(1002); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 223.4 to 224.7 kJ/mol to match endothermicity of reaction. SX(213)+SX(351)=X(1)+SX(1002) 3.048000e+21 0.000 53.713
2996. SX(213) + SX(351) ⇔ X(1) + SX(1003) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.2-5.4+2.3+6.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(437.435,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 435.6 to 437.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 104.12
S298 (cal/mol*K) = 14.05
G298 (kcal/mol) = 99.93
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(1003); SX(213), SX(1003); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 435.6 to 437.4 kJ/mol to match endothermicity of reaction. SX(213)+SX(351)=X(1)+SX(1003) 3.048000e+21 0.000 104.549
2997. CHOX2(64) + SX(568) ⇔ SX(206) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.38
S298 (cal/mol*K) = -24.64
G298 (kcal/mol) = -12.04
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(568), SX(206); CHOX2(64), SX(351); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(568)=SX(206)+SX(351) 1.405000e+24 -0.101 22.156
2998. SX(219) + SX(293) ⇔ SX(206) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.96
S298 (cal/mol*K) = -9.65
G298 (kcal/mol) = -7.08
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(219), SX(206); SX(293), SX(351); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(219)+SX(293)=SX(206)+SX(351) 2.810000e+24 -0.101 22.156
2999. SX(206) + SX(351) ⇔ X(1) + SX(1004) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+10.7+13.0+14.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(129.713,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 18.55
S298 (cal/mol*K) = 6.33
G298 (kcal/mol) = 16.66
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(1004); SX(206), SX(1004); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(206)+SX(351)=X(1)+SX(1004) 3.048000e+21 0.000 31.002
3000. SX(206) + SX(351) ⇔ X(1) + SX(1005) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.0-0.8+5.3+8.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(349.315,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 344.6 to 349.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.36
S298 (cal/mol*K) = 17.06
G298 (kcal/mol) = 77.28
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(1005); SX(206), SX(1005); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 344.6 to 349.3 kJ/mol to match endothermicity of reaction. SX(206)+SX(351)=X(1)+SX(1005) 3.048000e+21 0.000 83.488
3001. CHOX2(64) + C2H6X(599) ⇔ CH3X(35) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 7.56
S298 (cal/mol*K) = -11.87
G298 (kcal/mol) = 11.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H6X(599), SX(351); CHOX2(64), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+C2H6X(599)=CH3X(35)+SX(351) 2.810000e+24 -0.101 22.156
3002. CH4X(66) + SX(293) ⇔ CH3X(35) + SX(351) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+15.6+17.2+18.0
SurfaceArrhenius(A=(5.62e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.12
S298 (cal/mol*K) = -20.07
G298 (kcal/mol) = 20.10
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(293), SX(351); CH4X(66), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH4X(66)+SX(293)=CH3X(35)+SX(351) 5.620000e+24 -0.101 22.156
3003. O*(11) + SX(1006) ⇔ SX(351) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -48.83
S298 (cal/mol*K) = -2.28
G298 (kcal/mol) = -48.15
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(351); SX(1006), SX(440); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(1006)=SX(351)+SX(440) 5.296934e+21 -0.037 14.364
3004. C2H4X(868) + SX(627) ⇔ SX(351) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -15.80
S298 (cal/mol*K) = 2.90
G298 (kcal/mol) = -16.66
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(868), SX(351); SX(627), SX(440); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction C2H4X(868)+SX(627)=SX(351)+SX(440) 2.780000e+21 0.101 4.541
3005. SX(351) + SX(440) ⇔ CHOX2(64) + SX(656) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.15
S298 (cal/mol*K) = 0.10
G298 (kcal/mol) = -1.18
! Template reaction: Surface_Abstraction ! Flux pairs: SX(351), CHOX2(64); SX(440), SX(656); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(351)+SX(440)=CHOX2(64)+SX(656) 1.390000e+21 0.101 4.541
3006. SX(351) + SX(440) ⇔ SX(293) + SX(446) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.26
S298 (cal/mol*K) = 1.94
G298 (kcal/mol) = -1.84
! Template reaction: Surface_Abstraction ! Flux pairs: SX(351), SX(293); SX(440), SX(446); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(351)+SX(440)=SX(293)+SX(446) 1.390000e+21 0.101 4.541
3007. X(1) + SX(1007) ⇔ SX(351) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -53.04
S298 (cal/mol*K) = -13.20
G298 (kcal/mol) = -49.11
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1007), SX(351); SX(1007), SX(440); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1007)=SX(351)+SX(440) 7.359755e+22 -0.106 6.489
3008. X(1) + SX(1008) ⇔ SX(351) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -7.17
S298 (cal/mol*K) = -4.45
G298 (kcal/mol) = -5.84
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1008), SX(351); SX(1008), SX(440); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1008)=SX(351)+SX(440) 1.460000e+24 -0.213 12.978
3009. SX(351) + SX(440) ⇔ X(1) + SX(1009) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.6-10.6-1.2+3.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(537.188,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 532.4 to 537.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 127.25
S298 (cal/mol*K) = 11.65
G298 (kcal/mol) = 123.78
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(1009); SX(440), SX(1009); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 532.4 to 537.2 kJ/mol to match endothermicity of reaction. SX(351)+SX(440)=X(1)+SX(1009) 3.048000e+21 0.000 128.391
3010. SX(351) + SX(440) ⇔ X(1) + SX(1010) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -67.9-25.2-11.0-3.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(817.754,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 814.0 to 817.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 194.55
S298 (cal/mol*K) = 9.07
G298 (kcal/mol) = 191.85
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(1010); SX(440), SX(1010); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 814.0 to 817.8 kJ/mol to match endothermicity of reaction. SX(351)+SX(440)=X(1)+SX(1010) 3.048000e+21 0.000 195.448
3011. SX(351) + SX(62) ⇔ X(1) + SX(968) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 8.69
S298 (cal/mol*K) = 0.80
G298 (kcal/mol) = 8.45
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(968); SX(62), SX(968); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(351)+SX(62)=X(1)+SX(968) 3.125000e+24 -0.475 28.011
3012. SX(351) + SX(62) ⇔ X(1) + SX(969) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 1.47
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = 1.20
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(969); SX(62), SX(969); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(351)+SX(62)=X(1)+SX(969) 3.125000e+24 -0.475 28.011
3013. SX(351) + SX(62) ⇔ X(1) + SX(970) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 18.90
S298 (cal/mol*K) = 8.53
G298 (kcal/mol) = 16.36
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(970); SX(62), SX(970); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW SX(351)+SX(62)=X(1)+SX(970) 3.125000e+24 -0.475 28.011
3014. SX(351) + SX(62) ⇔ X(1) + SX(971) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.8+0.1+6.3+9.4
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(363.466,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 361.7 to 363.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.46
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 84.69
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(971); SX(62), SX(971); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 361.7 to 363.5 kJ/mol to match endothermicity of reaction. SX(351)+SX(62)=X(1)+SX(971) 3.125000e+24 -0.475 86.870
3015. SX(351) + SX(62) ⇔ O*(11) + SX(1011) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.1+14.1+14.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(61.2256,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 11.78
S298 (cal/mol*K) = -1.87
G298 (kcal/mol) = 12.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(1011); SX(351), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(351)+SX(62)=O*(11)+SX(1011) 1.845000e+20 0.000 14.633
3016. SX(351) + SX(62) ⇔ C2H4X(868) + SX(742) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+9.4+11.7+12.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(131.816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 129.4 to 131.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.93
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = 30.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(742); SX(351), C2H4X(868); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 129.4 to 131.8 kJ/mol to match endothermicity of reaction. SX(351)+SX(62)=C2H4X(868)+SX(742) 1.845000e+20 0.000 31.505
3017. SX(351) + SX(62) ⇔ CHOX2(64) + SX(595) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+11.9+13.3+14.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(83.8928,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 81.6 to 83.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.50
S298 (cal/mol*K) = -1.97
G298 (kcal/mol) = 20.08
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(595); SX(351), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 81.6 to 83.9 kJ/mol to match endothermicity of reaction. SX(351)+SX(62)=CHOX2(64)+SX(595) 1.845000e+20 0.000 20.051
3018. SX(351) + SX(62) ⇔ SX(293) + SX(136) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+12.4+13.7+14.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(74.1627,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW Ea raised from 73.7 to 74.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.62
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = 18.69
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(136); SX(351), SX(293); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 73.7 to 74.2 kJ/mol to match endothermicity of reaction. SX(351)+SX(62)=SX(293)+SX(136) 1.845000e+20 0.000 17.725
3019. SX(351) + SX(62) ⇔ O*(11) + SX(973) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.9+13.1+14.2+14.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(60.6476,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 11.45
S298 (cal/mol*K) = -7.35
G298 (kcal/mol) = 13.64
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(973); SX(351), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(351)+SX(62)=O*(11)+SX(973) 1.845000e+20 0.000 14.495
3020. SX(351) + SX(62) ⇔ C2H4X(868) + SX(743) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.1-4.9+2.1+5.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(405.905,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 404.4 to 405.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.65
S298 (cal/mol*K) = -0.20
G298 (kcal/mol) = 96.71
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(743); SX(351), C2H4X(868); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 404.4 to 405.9 kJ/mol to match endothermicity of reaction. SX(351)+SX(62)=C2H4X(868)+SX(743) 1.845000e+20 0.000 97.014
3021. SX(351) + SX(62) ⇔ CHOX2(64) + SX(596) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+6.6+9.8+11.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(184.969,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 182.9 to 185.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.70
S298 (cal/mol*K) = -5.27
G298 (kcal/mol) = 45.27
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(596); SX(351), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 182.9 to 185.0 kJ/mol to match endothermicity of reaction. SX(351)+SX(62)=CHOX2(64)+SX(596) 1.845000e+20 0.000 44.209
3022. SX(351) + SX(62) ⇔ SX(293) + SX(169) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+10.7+12.5+13.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(107.499,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 25.69
S298 (cal/mol*K) = -2.99
G298 (kcal/mol) = 26.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(169); SX(351), SX(293); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW SX(351)+SX(62)=SX(293)+SX(169) 1.845000e+20 0.000 25.693
3023. O*(11) + SX(1012) ⇔ HOCOXX(65) + SX(351) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.62
S298 (cal/mol*K) = -7.55
G298 (kcal/mol) = -15.37
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(351); SX(1012), HOCOXX(65); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(1012)=HOCOXX(65)+SX(351) 5.296934e+21 -0.037 14.364
3024. SX(808) + C2H4X(868) ⇔ HOCOXX(65) + SX(351) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.94
S298 (cal/mol*K) = 4.08
G298 (kcal/mol) = -2.15
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(868), SX(351); SX(808), HOCOXX(65); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(808)+C2H4X(868)=HOCOXX(65)+SX(351) 2.780000e+21 0.101 4.541
3025. HOCOXX(65) + SX(351) ⇔ CHOX2(64) + SX(822) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -51.93
S298 (cal/mol*K) = -5.75
G298 (kcal/mol) = -50.22
! Template reaction: Surface_Abstraction ! Flux pairs: SX(351), CHOX2(64); HOCOXX(65), SX(822); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOXX(65)+SX(351)=CHOX2(64)+SX(822) 1.390000e+21 0.101 4.541
3026. HOCOXX(65) + SX(351) ⇔ SX(56) + SX(293) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -51.59
S298 (cal/mol*K) = -4.40
G298 (kcal/mol) = -50.28
! Template reaction: Surface_Abstraction ! Flux pairs: SX(351), SX(293); HOCOXX(65), SX(56); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOXX(65)+SX(351)=SX(56)+SX(293) 1.390000e+21 0.101 4.541
3027. X(1) + SX(1013) ⇔ HOCOXX(65) + SX(351) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.2+5.6+9.9+12.1
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(246.969,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 59.03
S298 (cal/mol*K) = -7.68
G298 (kcal/mol) = 61.31
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1013), SX(351); SX(1013), HOCOXX(65); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1013)=HOCOXX(65)+SX(351) 7.359755e+22 -0.106 59.027
3028. X(1) + SX(1014) ⇔ HOCOXX(65) + SX(351) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.8+2.8+8.4+11.1
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(319.427,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 76.34
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = 77.16
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1014), SX(351); SX(1014), HOCOXX(65); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1014)=HOCOXX(65)+SX(351) 1.460000e+24 -0.213 76.345
3029. SX(225) + SX(351) ⇔ X(1) + SX(1015) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -8.35
S298 (cal/mol*K) = -28.58
G298 (kcal/mol) = 0.17
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(1015); SX(225), SX(1015); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(225)+SX(351)=X(1)+SX(1015) 3.125000e+24 -0.475 28.011
3030. SX(225) + SX(351) ⇔ X(1) + SX(1016) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -24.74
S298 (cal/mol*K) = -23.49
G298 (kcal/mol) = -17.74
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(1016); SX(225), SX(1016); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(225)+SX(351)=X(1)+SX(1016) 3.125000e+24 -0.475 28.011 DUPLICATE
3031. SX(225) + SX(351) ⇔ X(1) + SX(1016) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -24.74
S298 (cal/mol*K) = -23.49
G298 (kcal/mol) = -17.74
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(1016); SX(225), SX(1016); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW SX(225)+SX(351)=X(1)+SX(1016) 3.125000e+24 -0.475 28.011 DUPLICATE
3032. SX(225) + SX(351) ⇔ X(1) + SX(1017) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+5.2+9.8+12.0
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(264.964,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 260.9 to 265.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 62.35
S298 (cal/mol*K) = -17.29
G298 (kcal/mol) = 67.50
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(351), SX(1017); SX(225), SX(1017); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 260.9 to 265.0 kJ/mol to match endothermicity of reaction. SX(225)+SX(351)=X(1)+SX(1017) 3.125000e+24 -0.475 63.328
3033. SX(225) + SX(351) ⇔ O*(11) + SX(1018) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+14.6+15.2+15.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(31.2931,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -5.25
S298 (cal/mol*K) = -29.86
G298 (kcal/mol) = 3.65
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(1018); SX(225), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(351)=O*(11)+SX(1018) 1.845000e+20 0.000 7.479
3034. SX(225) + SX(351) ⇔ C2H4X(868) + SX(771) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+13.7+14.6+15.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(48.1997,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 4.37
S298 (cal/mol*K) = -21.28
G298 (kcal/mol) = 10.71
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(771); SX(225), C2H4X(868); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(351)=C2H4X(868)+SX(771) 1.845000e+20 0.000 11.520
3035. SX(225) + SX(351) ⇔ CHOX2(64) + SX(898) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+13.9+14.7+15.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(45.4552,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 2.81
S298 (cal/mol*K) = -37.88
G298 (kcal/mol) = 14.09
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(898); SX(225), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(351)=CHOX2(64)+SX(898) 1.845000e+20 0.000 10.864
3036. SX(225) + SX(351) ⇔ SX(293) + SX(249) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+14.3+15.0+15.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(36.9122,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -2.06
S298 (cal/mol*K) = -33.52
G298 (kcal/mol) = 7.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(249); SX(225), SX(293); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(351)=SX(293)+SX(249) 1.845000e+20 0.000 8.822
3037. SX(225) + SX(351) ⇔ O*(11) + SX(1019) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -32.19
S298 (cal/mol*K) = -32.38
G298 (kcal/mol) = -22.54
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(1019); SX(225), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(351)=O*(11)+SX(1019) 1.845000e+20 0.000 0.000
3038. SX(225) + SX(351) ⇔ C2H4X(868) + SX(912) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.9-0.3+5.2+8.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(317.034,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 312.3 to 317.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.65
S298 (cal/mol*K) = -21.86
G298 (kcal/mol) = 81.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(912); SX(225), C2H4X(868); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 312.3 to 317.0 kJ/mol to match endothermicity of reaction. SX(225)+SX(351)=C2H4X(868)+SX(912) 1.845000e+20 0.000 75.773
3039. SX(225) + SX(351) ⇔ CHOX2(64) + SX(899) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(41.1046,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.33
S298 (cal/mol*K) = -35.35
G298 (kcal/mol) = 10.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(899); SX(225), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(351)=CHOX2(64)+SX(899) 1.845000e+20 0.000 9.824
3040. SX(225) + SX(351) ⇔ SX(293) + SX(870) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.1+15.7+15.9+16.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(11.4531,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -16.54
S298 (cal/mol*K) = -32.76
G298 (kcal/mol) = -6.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(351), SX(870); SX(225), SX(293); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(351)=SX(293)+SX(870) 1.845000e+20 0.000 2.737
3041. X(1) + S(1020) ⇔ SX(870) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -52.45
S298 (cal/mol*K) = -41.10
G298 (kcal/mol) = -40.20
! Template reaction: Surface_Adsorption_Single ! Flux pairs: S(1020), SX(870); X(1), SX(870); ! Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single X(1)+S(1020)=SX(870) 8.500e-01 0.000 0.000 STICK
3042. H*(10) + CH3CHO(78) ⇔ SX(870) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -23.38
S298 (cal/mol*K) = -37.03
G298 (kcal/mol) = -12.35
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: H*(10), SX(870); CH3CHO(78), SX(870); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+CH3CHO(78)=SX(870) 5.000e-02 0.000 17.462 STICK
3043. H*(10) + S(1021) ⇔ SX(870) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -33.11
S298 (cal/mol*K) = -36.22
G298 (kcal/mol) = -22.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: H*(10), SX(870); S(1021), SX(870); ! Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+S(1021)=SX(870) 5.000e-02 0.000 17.462 STICK
3045. SX(870) ⇔ SX(1022) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+7.3+9.2+10.1
SurfaceArrhenius(A=(7.5e+12,'s^-1'), n=0, Ea=(106.449,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Migration Ea raised from 106.3 to 106.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.40
S298 (cal/mol*K) = 9.70
G298 (kcal/mol) = 22.51
! Template reaction: Surface_Migration ! Flux pairs: SX(870), SX(1022); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Migration ! Ea raised from 106.3 to 106.4 kJ/mol to match endothermicity of reaction. SX(870)=SX(1022) 7.500000e+12 0.000 25.442
3046. H*(10) + SX(1023) ⇔ X(1) + SX(870) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C;H*] for rate rule [C=C;H*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -20.56
S298 (cal/mol*K) = -3.08
G298 (kcal/mol) = -19.65
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(1023), SX(870); H*(10), SX(870); ! Estimated using template [C;H*] for rate rule [C=C;H*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW H*(10)+SX(1023)=X(1)+SX(870) 3.125000e+24 -0.475 28.011
3047. X(1) + SX(870) ⇔ OH*(12) + C2H4X(868) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+11.1+13.9+15.2
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(161.645,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-OH;VacantSite Exact match found for rate rule [C-OH;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 160.2 to 161.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.28
S298 (cal/mol*K) = -5.91
G298 (kcal/mol) = 40.04
! Template reaction: Surface_Dissociation ! Flux pairs: SX(870), C2H4X(868); SX(870), OH*(12); ! From training reaction 4 used for C-OH;VacantSite ! Exact match found for rate rule [C-OH;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 160.2 to 161.6 kJ/mol to match endothermicity of reaction. X(1)+SX(870)=OH*(12)+C2H4X(868) 1.460000e+24 -0.213 38.634
3048. X(1) + SX(870) ⇔ CH2OX(57) + CH3X(35) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+9.7+12.6+14.1
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(168.979,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 166.4 to 169.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.78
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = 39.51
! Template reaction: Surface_Dissociation ! Flux pairs: SX(870), CH2OX(57); SX(870), CH3X(35); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 166.4 to 169.0 kJ/mol to match endothermicity of reaction. X(1)+SX(870)=CH2OX(57)+CH3X(35) 7.359755e+22 -0.106 40.387
3049. X(1) + SX(870) ⇔ H*(10) + SX(1024) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.2+3.7+8.3+10.6
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(266.032,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 0.0 to 266.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.95
S298 (cal/mol*K) = -0.67
G298 (kcal/mol) = 64.15
! Template reaction: Surface_Dissociation ! Flux pairs: SX(870), SX(1024); SX(870), H*(10); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 266.0 kJ/mol to match endothermicity of reaction. X(1)+SX(870)=H*(10)+SX(1024) 3.710000e+21 0.000 63.583
3050. CO2(4) + SX(870) ⇔ SX(1025) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.07
S298 (cal/mol*K) = -23.61
G298 (kcal/mol) = 21.11
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(1025); SX(870), SX(1025); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+SX(870)=SX(1025) 1.000e-01 0.000 17.462 STICK
3051. CO2(4) + SX(870) ⇔ SX(1026) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(137.295,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 132.5 to 137.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.67
S298 (cal/mol*K) = -23.76
G298 (kcal/mol) = 38.75
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(1026); SX(870), SX(1026); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 132.5 to 137.3 kJ/mol to match endothermicity of reaction. CO2(4)+SX(870)=SX(1026) 1.000e-01 0.000 32.814 STICK
3052. CH2O(6) + SX(870) ⇔ SX(1027) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -5.77
S298 (cal/mol*K) = -32.85
G298 (kcal/mol) = 4.03
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(1027); SX(870), SX(1027); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(870)=SX(1027) 5.000e-02 0.000 17.462 STICK
3053. CH2O(6) + SX(870) ⇔ SX(1028) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -15.26
S298 (cal/mol*K) = -33.82
G298 (kcal/mol) = -5.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(1028); SX(870), SX(1028); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(870)=SX(1028) 5.000e-02 0.000 17.462 STICK
3054. HCOOH(7) + SX(870) ⇔ SX(1029) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.18
S298 (cal/mol*K) = -23.18
G298 (kcal/mol) = 15.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(1029); SX(870), SX(1029); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(870)=SX(1029) 5.000e-02 0.000 17.462 STICK
3055. HCOOH(7) + SX(870) ⇔ SX(1030) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(96.5426,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 93.9 to 96.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.44
S298 (cal/mol*K) = -24.71
G298 (kcal/mol) = 29.80
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(1030); SX(870), SX(1030); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 93.9 to 96.5 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(870)=SX(1030) 5.000e-02 0.000 23.074 STICK
3056. HCOOCH3(9) + SX(870) ⇔ SX(1031) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.99
S298 (cal/mol*K) = -25.17
G298 (kcal/mol) = 16.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(1031); SX(870), SX(1031); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOCH3(9)+SX(870)=SX(1031) 5.000e-02 0.000 17.462 STICK
3057. HCOOCH3(9) + SX(870) ⇔ SX(1032) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(99.5524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 97.3 to 99.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.25
S298 (cal/mol*K) = -26.70
G298 (kcal/mol) = 31.20
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(1032); SX(870), SX(1032); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 97.3 to 99.6 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+SX(870)=SX(1032) 5.000e-02 0.000 23.794 STICK
3058. H2O*(13) + C2H4X(868) ⇔ H*(10) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.65
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = -17.60
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4X(868), SX(870); H2O*(13), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+C2H4X(868)=H*(10)+SX(870) 4.782614e+24 -0.188 37.177
3059. CH2OX(57) + CH4X(66) ⇔ H*(10) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+12.3+15.0+16.3
SurfaceArrhenius(A=(9.56523e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -21.22
S298 (cal/mol*K) = -23.66
G298 (kcal/mol) = -14.17
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH2OX(57), SX(870); CH4X(66), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2OX(57)+CH4X(66)=H*(10)+SX(870) 9.565229e+24 -0.188 37.177
3060. H2X(53) + SX(1024) ⇔ H*(10) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -67.00
S298 (cal/mol*K) = -20.66
G298 (kcal/mol) = -60.84
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1024), SX(870); H2X(53), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [H-H;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2X(53)+SX(1024)=H*(10)+SX(870) 4.782614e+24 -0.188 37.177
3061. X(1) + X(1) + C2H6O(601) ⇔ H*(10) + SX(870) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -38.76
G298 (kcal/mol) = -0.05
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6O(601), SX(870); X(1), H*(10); X(1), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H6O(601)=H*(10)+SX(870) 1.500e-02 0.000 1.195 STICK
3062. X(1) + SX(370) ⇔ H*(10) + SX(870) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.2+15.2+15.7
SurfaceArrhenius(A=(7.7e+20,'cm^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -0.51
S298 (cal/mol*K) = -9.93
G298 (kcal/mol) = 2.45
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(370), H*(10); SX(370), SX(870); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(370)=H*(10)+SX(870) 7.700000e+20 0.087 13.337
3063. H2X(53) + SX(1023) ⇔ H*(10) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;H-H] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -23.61
S298 (cal/mol*K) = -24.41
G298 (kcal/mol) = -16.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1023), SX(870); H2X(53), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;H-H] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(53)+SX(1023)=H*(10)+SX(870) 2.000000e+17 0.000 0.000
3064. HO2X(187) + C2H4X(868) ⇔ O*(11) + SX(870) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -88.38
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = -88.25
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(868), SX(870); HO2X(187), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(187)+C2H4X(868)=O*(11)+SX(870) 1.390000e+21 0.101 4.541
3065. CH2OX(57) + CH3O*(21) ⇔ O*(11) + SX(870) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.91
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -38.91
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), SX(870); CH3O*(21), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(57)+CH3O*(21)=O*(11)+SX(870) 1.390000e+21 0.101 4.541
3066. OH*(12) + SX(1024) ⇔ O*(11) + SX(870) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 24 used for C=*;*OH Exact match found for rate rule [C=*;*OH] Euclidian distance = 0 family: Surface_Abstraction""")
H298 (kcal/mol) = -67.37
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = -66.25
! Template reaction: Surface_Abstraction ! Flux pairs: SX(1024), SX(870); OH*(12), O*(11); ! From training reaction 24 used for C=*;*OH ! Exact match found for rate rule [C=*;*OH] ! Euclidian distance = 0 ! family: Surface_Abstraction OH*(12)+SX(1024)=O*(11)+SX(870) 1.390000e+21 0.101 4.541
3067. OH*(12) + SX(1023) ⇔ O*(11) + SX(870) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -23.98
S298 (cal/mol*K) = -7.49
G298 (kcal/mol) = -21.75
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1023), SX(870); OH*(12), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+SX(1023)=O*(11)+SX(870) 1.845000e+20 0.000 0.000
3068. X(1) + SX(246) ⇔ O*(11) + SX(870) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -5.92
S298 (cal/mol*K) = -14.14
G298 (kcal/mol) = -1.71
! Template reaction: Surface_Dissociation ! Flux pairs: SX(246), SX(870); SX(246), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation X(1)+SX(246)=O*(11)+SX(870) 2.250000e+20 0.188 7.075
3069. H2O2X(191) + C2H4X(868) ⇔ OH*(12) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [HO-OH;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -74.40
S298 (cal/mol*K) = -4.72
G298 (kcal/mol) = -72.99
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4X(868), SX(870); H2O2X(191), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [HO-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O2X(191)+C2H4X(868)=OH*(12)+SX(870) 8.140000e+24 -0.274 52.199
3070. CH2OX(57) + CH3OH*(23) ⇔ OH*(12) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -21.71
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = -19.73
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: CH3OH*(23), SX(870); CH2OX(57), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CH2OX(57)+CH3OH*(23)=OH*(12)+SX(870) 4.070000e+24 -0.274 52.199
3071. H2O*(13) + SX(1024) ⇔ OH*(12) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.32
S298 (cal/mol*K) = -12.14
G298 (kcal/mol) = -41.71
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1024), SX(870); H2O*(13), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+SX(1024)=OH*(12)+SX(870) 8.140000e+24 -0.274 52.199
3072. O*(11) + SX(370) ⇔ OH*(12) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.91
S298 (cal/mol*K) = -5.51
G298 (kcal/mol) = 4.56
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(870); O*(11), OH*(12); ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(370)=OH*(12)+SX(870) 2.810000e+24 -0.101 22.156
3073. X(1) + X(1) + S(1033) ⇔ OH*(12) + SX(870) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -2.14
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = 9.87
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1033), SX(870); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1033)=OH*(12)+SX(870) 1.500e-02 0.000 1.195 STICK
3074. X(1) + SX(1034) ⇔ OH*(12) + SX(870) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.6+15.8+16.4
SurfaceArrhenius(A=(1.08403e+18,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 0.26
S298 (cal/mol*K) = -33.38
G298 (kcal/mol) = 10.20
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1034), SX(870); SX(1034), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(1034)=OH*(12)+SX(870) 1.084031e+22 0.043 16.108
3075. H2O*(13) + SX(1023) ⇔ OH*(12) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.94
S298 (cal/mol*K) = -15.88
G298 (kcal/mol) = 2.80
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1023), SX(870); H2O*(13), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+SX(1023)=OH*(12)+SX(870) 2.000000e+17 0.000 0.000
3076. OH*(12) + SX(370) ⇔ H2O*(13) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -40.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.13
S298 (cal/mol*K) = 2.88
G298 (kcal/mol) = -19.99
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(370), SX(870); OH*(12), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -40.0 to 0.0 kJ/mol. OH*(12)+SX(370)=H2O*(13)+SX(870) 2.000000e+17 0.000 0.000
3077. H*(10) + SX(1034) ⇔ H2O*(13) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -38.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.37
S298 (cal/mol*K) = -20.57
G298 (kcal/mol) = -12.24
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1034), SX(870); H*(10), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -38.4 to 0.0 kJ/mol. H*(10)+SX(1034)=H2O*(13)+SX(870) 2.000000e+17 0.000 0.000
3078. COOH*(18) + C2H4X(868) ⇔ CO*(14) + SX(870) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.96
S298 (cal/mol*K) = -0.16
G298 (kcal/mol) = -32.91
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(868), SX(870); COOH*(18), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction COOH*(18)+C2H4X(868)=CO*(14)+SX(870) 1.390000e+21 0.101 4.541
3079. CH2OX(57) + SX(211) ⇔ CO*(14) + SX(870) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -28.10
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -26.68
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), SX(870); SX(211), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(57)+SX(211)=CO*(14)+SX(870) 1.390000e+21 0.101 4.541
3080. HCO*(16) + SX(1024) ⇔ CO*(14) + SX(870) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -68.21
S298 (cal/mol*K) = -5.89
G298 (kcal/mol) = -66.45
! Template reaction: Surface_Abstraction ! Flux pairs: SX(1024), SX(870); HCO*(16), CO*(14); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+SX(1024)=CO*(14)+SX(870) 1.390000e+21 0.101 4.541
3081. HCO*(16) + SX(1023) ⇔ CO*(14) + SX(870) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -24.82
S298 (cal/mol*K) = -9.63
G298 (kcal/mol) = -21.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1023), SX(870); HCO*(16), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+SX(1023)=CO*(14)+SX(870) 1.845000e+20 0.000 0.000
3083. CO*(14) + SX(870) ⇔ X(1) + SX(1036) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.2-5.8+1.9+5.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(446.428,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 106.70
S298 (cal/mol*K) = -13.98
G298 (kcal/mol) = 110.86
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(870), SX(1036); CO*(14), SX(1036); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta CO*(14)+SX(870)=X(1)+SX(1036) 3.048000e+21 0.000 106.699
3084. CO2*(15) + SX(870) ⇔ X(1) + SX(1025) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 13.04
S298 (cal/mol*K) = -0.41
G298 (kcal/mol) = 13.16
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(870), SX(1025); CO2*(15), SX(1025); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(870)=X(1)+SX(1025) 6.250000e+24 -0.475 28.011
3085. CO2*(15) + SX(870) ⇔ X(1) + SX(1026) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+12.6+14.8+15.8
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(130.037,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 128.2 to 130.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.63
S298 (cal/mol*K) = -0.56
G298 (kcal/mol) = 30.80
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(870), SX(1026); CO2*(15), SX(1026); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 128.2 to 130.0 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(870)=X(1)+SX(1026) 6.250000e+24 -0.475 31.080
3086. CO2*(15) + SX(870) ⇔ CHO3X(104) + C2H4X(868) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+9.1+11.6+12.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(142.601,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 142.0 to 142.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.94
S298 (cal/mol*K) = -11.07
G298 (kcal/mol) = 37.24
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), C2H4X(868); CO2*(15), CHO3X(104); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 142.0 to 142.6 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(870)=CHO3X(104)+C2H4X(868) 3.690000e+20 0.000 34.083
3087. CO2*(15) + SX(870) ⇔ CH2OX(57) + SX(216) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.7+8.7+11.3+12.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(151.541,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 150.4 to 151.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.96
S298 (cal/mol*K) = -6.90
G298 (kcal/mol) = 38.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(216); CO2*(15), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 150.4 to 151.5 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(870)=CH2OX(57)+SX(216) 3.690000e+20 0.000 36.219
3088. CO2*(15) + SX(870) ⇔ HCOO*(17) + SX(1024) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.0+2.3+7.1+9.4
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(273.202,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 65.30
S298 (cal/mol*K) = -15.22
G298 (kcal/mol) = 69.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(1024); CO2*(15), HCOO*(17); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(870)=HCOO*(17)+SX(1024) 3.690000e+20 0.000 65.297
3089. CO2*(15) + SX(870) ⇔ CHO3X(105) + C2H4X(868) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.5-9.0-0.5+3.8
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(489.1,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 116.90
S298 (cal/mol*K) = -9.07
G298 (kcal/mol) = 119.60
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), C2H4X(868); CO2*(15), CHO3X(105); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(870)=CHO3X(105)+C2H4X(868) 3.690000e+20 0.000 116.898
3090. CO2*(15) + SX(870) ⇔ CH2OX(57) + SX(60) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.8+3.4+7.8+10.0
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(252.467,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 250.8 to 252.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.95
S298 (cal/mol*K) = -2.97
G298 (kcal/mol) = 60.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(60); CO2*(15), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 250.8 to 252.5 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(870)=CH2OX(57)+SX(60) 3.690000e+20 0.000 60.341
3091. CO2*(15) + SX(870) ⇔ COOH*(18) + SX(1024) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.5+1.5+6.5+9.1
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(287.711,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] Euclidian distance = 4.47213595499958 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 68.76
S298 (cal/mol*K) = -5.50
G298 (kcal/mol) = 70.40
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(1024); CO2*(15), COOH*(18); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-H] ! Euclidian distance = 4.47213595499958 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(870)=COOH*(18)+SX(1024) 3.690000e+20 0.000 68.765
3092. HCOOH*(19) + C2H4X(868) ⇔ HCO*(16) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -18.82
S298 (cal/mol*K) = 5.09
G298 (kcal/mol) = -20.33
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4X(868), SX(870); HCOOH*(19), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW HCOOH*(19)+C2H4X(868)=HCO*(16)+SX(870) 1.405000e+24 -0.101 22.156
3093. CH2OX(57) + SX(225) ⇔ HCO*(16) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -38.56
S298 (cal/mol*K) = -26.39
G298 (kcal/mol) = -30.69
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(225), SX(870); CH2OX(57), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2OX(57)+SX(225)=HCO*(16)+SX(870) 1.405000e+24 -0.101 22.156
3094. CH2O*(20) + SX(1024) ⇔ HCO*(16) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -69.41
S298 (cal/mol*K) = -14.27
G298 (kcal/mol) = -65.15
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1024), SX(870); CH2O*(20), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O*(20)+SX(1024)=HCO*(16)+SX(870) 2.810000e+24 -0.101 22.156
3095. CO*(14) + SX(370) ⇔ HCO*(16) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.75
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = 4.76
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(870); CO*(14), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(370)=HCO*(16)+SX(870) 2.810000e+24 -0.101 22.156
3096. X(1) + X(1) + S(1037) ⇔ HCO*(16) + SX(870) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -22.04
S298 (cal/mol*K) = -39.43
G298 (kcal/mol) = -10.29
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1037), SX(870); X(1), HCO*(16); X(1), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1037)=HCO*(16)+SX(870) 1.500e-02 0.000 1.195 STICK
3097. HCO*(16) + SX(870) ⇔ X(1) + SX(1038) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.0+3.3+8.0+10.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(272.438,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 65.11
S298 (cal/mol*K) = 1.83
G298 (kcal/mol) = 64.57
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(870), SX(1038); HCO*(16), SX(1038); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta HCO*(16)+SX(870)=X(1)+SX(1038) 3.048000e+21 0.000 65.114
3098. X(1) + SX(1039) ⇔ HCO*(16) + SX(870) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -10.95
S298 (cal/mol*K) = -10.60
G298 (kcal/mol) = -7.79
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1039), SX(870); SX(1039), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1039)=HCO*(16)+SX(870) 5.420154e+21 0.043 16.108
3099. CH2O*(20) + SX(1023) ⇔ HCO*(16) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -26.02
S298 (cal/mol*K) = -18.01
G298 (kcal/mol) = -20.65
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1023), SX(870); CH2O*(20), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(1023)=HCO*(16)+SX(870) 2.000000e+17 0.000 0.000
3100. SX(195) + C2H4X(868) ⇔ HCOO*(17) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -92.54
S298 (cal/mol*K) = -5.07
G298 (kcal/mol) = -91.03
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4X(868), SX(870); SX(195), HCOO*(17); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW SX(195)+C2H4X(868)=HCOO*(17)+SX(870) 4.070000e+24 -0.274 52.199
3101. CH2OX(57) + SX(62) ⇔ HCOO*(17) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -36.20
S298 (cal/mol*K) = -12.95
G298 (kcal/mol) = -32.34
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(62), SX(870); CH2OX(57), HCOO*(17); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CH2OX(57)+SX(62)=HCOO*(17)+SX(870) 4.070000e+24 -0.274 52.199
3102. HCOOH*(19) + SX(1024) ⇔ HCOO*(17) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -57.53
S298 (cal/mol*K) = -10.36
G298 (kcal/mol) = -54.45
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1024), SX(870); HCOOH*(19), HCOO*(17); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HCOOH*(19)+SX(1024)=HCOO*(17)+SX(870) 4.070000e+24 -0.274 52.199
3103. O*(11) + SX(1039) ⇔ HCOO*(17) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.57
S298 (cal/mol*K) = -16.39
G298 (kcal/mol) = -15.69
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1039), SX(870); O*(11), HCOO*(17); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(1039)=HCOO*(17)+SX(870) 1.405000e+24 -0.101 22.156
3104. X(1) + X(1) + S(1040) ⇔ HCOO*(17) + SX(870) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -18.82
S298 (cal/mol*K) = -46.72
G298 (kcal/mol) = -4.90
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1040), SX(870); X(1), HCOO*(17); X(1), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1040)=HCOO*(17)+SX(870) 7.500e-03 0.000 1.195 STICK
3105. X(1) + SX(1041) ⇔ HCOO*(17) + SX(870) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -16.42
S298 (cal/mol*K) = -39.80
G298 (kcal/mol) = -4.56
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1041), SX(870); SX(1041), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1041)=HCOO*(17)+SX(870) 5.420154e+21 0.043 16.108
3106. CO2*(15) + SX(370) ⇔ HCOO*(17) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.5+13.5+13.5
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(2.74707,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 2.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.84
S298 (cal/mol*K) = -24.48
G298 (kcal/mol) = 8.14
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(870); CO2*(15), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 2.7 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(370)=HCOO*(17)+SX(870) 4.000000e+17 0.000 0.657
3107. HCOOH*(19) + SX(1023) ⇔ HCOO*(17) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -14.15
S298 (cal/mol*K) = -14.10
G298 (kcal/mol) = -9.95
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1023), SX(870); HCOOH*(19), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+SX(1023)=HCOO*(17)+SX(870) 1.000000e+17 0.000 0.000
3108. SX(198) + C2H4X(868) ⇔ COOH*(18) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.92
S298 (cal/mol*K) = 7.95
G298 (kcal/mol) = -14.28
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4X(868), SX(870); SX(198), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(198)+C2H4X(868)=COOH*(18)+SX(870) 2.810000e+24 -0.101 22.156
3109. CH2OX(57) + SX(238) ⇔ COOH*(18) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -23.76
S298 (cal/mol*K) = -24.37
G298 (kcal/mol) = -16.50
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(238), SX(870); CH2OX(57), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2OX(57)+SX(238)=COOH*(18)+SX(870) 1.405000e+24 -0.101 22.156
3110. HCOOH*(19) + SX(1024) ⇔ COOH*(18) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -54.07
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = -53.88
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1024), SX(870); HCOOH*(19), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HCOOH*(19)+SX(1024)=COOH*(18)+SX(870) 1.405000e+24 -0.101 22.156
3111. CO*(14) + SX(1034) ⇔ COOH*(18) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -5.06
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = 3.07
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1034), SX(870); CO*(14), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(1034)=COOH*(18)+SX(870) 2.810000e+24 -0.101 22.156
3112. X(1) + X(1) + S(1042) ⇔ COOH*(18) + SX(870) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -7.86
S298 (cal/mol*K) = -37.76
G298 (kcal/mol) = 3.39
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1042), SX(870); X(1), COOH*(18); X(1), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1042)=COOH*(18)+SX(870) 1.500e-02 0.000 1.195 STICK
3113. COOH*(18) + SX(870) ⇔ X(1) + SX(1043) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.1+9.9+11.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(217.295,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 216.7 to 217.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 51.79
S298 (cal/mol*K) = -4.54
G298 (kcal/mol) = 53.15
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(870), SX(1043); COOH*(18), SX(1043); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 216.7 to 217.3 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(870)=X(1)+SX(1043) 3.048000e+21 0.000 51.935
3114. X(1) + SX(1044) ⇔ COOH*(18) + SX(870) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 3.23
S298 (cal/mol*K) = -8.93
G298 (kcal/mol) = 5.89
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1044), SX(870); SX(1044), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1044)=COOH*(18)+SX(870) 5.420154e+21 0.043 16.108
3115. CO2*(15) + SX(370) ⇔ COOH*(18) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.7+12.7+13.0+13.1
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(18.0397,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 18.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.31
S298 (cal/mol*K) = -14.76
G298 (kcal/mol) = 8.71
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(870); CO2*(15), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 18.0 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(370)=COOH*(18)+SX(870) 4.000000e+17 0.000 4.312
3116. HCOOH*(19) + SX(1023) ⇔ COOH*(18) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -10.68
S298 (cal/mol*K) = -4.38
G298 (kcal/mol) = -9.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1023), SX(870); HCOOH*(19), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+SX(1023)=COOH*(18)+SX(870) 1.000000e+17 0.000 0.000
3117. OH*(12) + SX(1039) ⇔ HCOOH*(19) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -63.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -30.41
S298 (cal/mol*K) = -9.78
G298 (kcal/mol) = -27.50
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1039), SX(870); OH*(12), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -63.6 to 0.0 kJ/mol. OH*(12)+SX(1039)=HCOOH*(19)+SX(870) 1.000000e+17 0.000 0.000
3118. HCOO*(17) + SX(370) ⇔ HCOOH*(19) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -14.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.92
S298 (cal/mol*K) = 1.10
G298 (kcal/mol) = -7.25
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(370), SX(870); HCOO*(17), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -14.5 to 0.0 kJ/mol. HCOO*(17)+SX(370)=HCOOH*(19)+SX(870) 2.000000e+17 0.000 0.000
3119. HCO*(16) + SX(1034) ⇔ HCOOH*(19) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -40.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.21
S298 (cal/mol*K) = -32.55
G298 (kcal/mol) = -9.50
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1034), SX(870); HCO*(16), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -40.2 to 0.0 kJ/mol. HCO*(16)+SX(1034)=HCOOH*(19)+SX(870) 2.000000e+17 0.000 0.000
3120. COOH*(18) + SX(370) ⇔ HCOOH*(19) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -21.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.39
S298 (cal/mol*K) = -8.62
G298 (kcal/mol) = -7.82
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(370), SX(870); COOH*(18), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -21.7 to 0.0 kJ/mol. COOH*(18)+SX(370)=HCOOH*(19)+SX(870) 2.000000e+17 0.000 0.000
3121. H*(10) + SX(1044) ⇔ HCOOH*(19) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -13.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.65
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = -4.38
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1044), SX(870); H*(10), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -13.9 to 0.0 kJ/mol. H*(10)+SX(1044)=HCOOH*(19)+SX(870) 1.000000e+17 0.000 0.000
3122. H*(10) + SX(1041) ⇔ HCOOH*(19) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -47.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.84
S298 (cal/mol*K) = -28.78
G298 (kcal/mol) = -14.26
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1041), SX(870); H*(10), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -47.8 to 0.0 kJ/mol. H*(10)+SX(1041)=HCOOH*(19)+SX(870) 1.000000e+17 0.000 0.000
3123. HCOOH*(19) + SX(870) ⇔ X(1) + SX(1029) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 20.73
S298 (cal/mol*K) = 9.96
G298 (kcal/mol) = 17.76
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(870), SX(1029); HCOOH*(19), SX(1029); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOOH*(19)+SX(870)=X(1)+SX(1029) 3.125000e+24 -0.475 28.011
3124. HCOOH*(19) + SX(870) ⇔ X(1) + SX(1030) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+11.3+13.8+15.0
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(148.967,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 146.4 to 149.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.99
S298 (cal/mol*K) = 8.43
G298 (kcal/mol) = 32.48
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(870), SX(1030); HCOOH*(19), SX(1030); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 146.4 to 149.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(870)=X(1)+SX(1030) 3.125000e+24 -0.475 35.604
3125. HCOOH*(19) + SX(870) ⇔ SX(153) + C2H4X(868) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+6.0+9.4+11.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(197.236,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 195.2 to 197.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.66
S298 (cal/mol*K) = 3.00
G298 (kcal/mol) = 45.77
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), C2H4X(868); HCOOH*(19), SX(153); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 195.2 to 197.2 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(870)=SX(153)+C2H4X(868) 1.845000e+20 0.000 47.141
3126. HCOOH*(19) + SX(870) ⇔ CH2OX(57) + SX(246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+7.5+10.4+11.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(167.883,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 165.5 to 167.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 39.54
S298 (cal/mol*K) = 5.18
G298 (kcal/mol) = 38.00
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(246); HCOOH*(19), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 165.5 to 167.9 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(870)=CH2OX(57)+SX(246) 1.845000e+20 0.000 40.125
3127. HCOOH*(19) + SX(870) ⇔ CH3O2*(22) + SX(1024) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.8-0.8+4.9+7.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(326.569,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 78.05
S298 (cal/mol*K) = 2.49
G298 (kcal/mol) = 77.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(1024); HCOOH*(19), CH3O2*(22); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(870)=CH3O2*(22)+SX(1024) 1.845000e+20 0.000 78.052
3128. HCOOH*(19) + SX(870) ⇔ SX(154) + C2H4X(868) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.9-9.8-1.1+3.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(499.082,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 498.5 to 499.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 119.15
S298 (cal/mol*K) = 2.57
G298 (kcal/mol) = 118.38
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), C2H4X(868); HCOOH*(19), SX(154); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 498.5 to 499.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(870)=SX(154)+C2H4X(868) 1.845000e+20 0.000 119.283
3129. HCOOH*(19) + SX(870) ⇔ CH2OX(57) + SX(169) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.9+2.2+6.9+9.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(269.683,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 267.2 to 269.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.87
S298 (cal/mol*K) = 1.60
G298 (kcal/mol) = 63.39
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(169); HCOOH*(19), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 267.2 to 269.7 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(870)=CH2OX(57)+SX(169) 1.845000e+20 0.000 64.456
3130. HCOOH*(19) + SX(870) ⇔ CH3O2X(52) + SX(1024) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.3-3.0+3.4+6.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(369.432,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 88.30
S298 (cal/mol*K) = 6.12
G298 (kcal/mol) = 86.47
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(1024); HCOOH*(19), CH3O2X(52); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(870)=CH3O2X(52)+SX(1024) 1.845000e+20 0.000 88.296
3131. CH2O*(20) + SX(870) ⇔ HCO*(16) + SX(370) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -10.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.95
S298 (cal/mol*K) = -5.01
G298 (kcal/mol) = -3.46
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(870), SX(370); CH2O*(20), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -10.4 to 0.0 kJ/mol. CH2O*(20)+SX(870)=HCO*(16)+SX(370) 2.000000e+17 0.000 0.000
3132. H*(10) + SX(1039) ⇔ CH2O*(20) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.49
S298 (cal/mol*K) = 4.34
G298 (kcal/mol) = -6.78
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1039), SX(870); H*(10), CH2O*(20); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.5 to 0.0 kJ/mol. H*(10)+SX(1039)=CH2O*(20)+SX(870) 1.000000e+17 0.000 0.000
3133. CH2O*(20) + SX(870) ⇔ X(1) + SX(1027) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 6.72
S298 (cal/mol*K) = -13.39
G298 (kcal/mol) = 10.71
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(870), SX(1027); CH2O*(20), SX(1027); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(870)=X(1)+SX(1027) 3.125000e+24 -0.475 28.011
3134. CH2O*(20) + SX(870) ⇔ X(1) + SX(1028) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -2.77
S298 (cal/mol*K) = -14.36
G298 (kcal/mol) = 1.51
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(870), SX(1028); CH2O*(20), SX(1028); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(870)=X(1)+SX(1028) 3.125000e+24 -0.475 28.011
3135. CH2O*(20) + SX(870) ⇔ CH3O2*(22) + C2H4X(868) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+10.2+12.2+13.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(115.949,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 114.9 to 115.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.46
S298 (cal/mol*K) = -16.87
G298 (kcal/mol) = 32.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), C2H4X(868); CH2O*(20), CH3O2*(22); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 114.9 to 115.9 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(870)=CH3O2*(22)+C2H4X(868) 1.845000e+20 0.000 27.712
3136. CH2O*(20) + SX(870) ⇔ CH2OX(57) + SX(249) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+10.5+12.4+13.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(111.327,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 26.61
S298 (cal/mol*K) = -19.41
G298 (kcal/mol) = 32.39
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(249); CH2O*(20), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(870)=CH2OX(57)+SX(249) 1.845000e+20 0.000 26.608
3137. CH2O*(20) + SX(870) ⇔ CH3O*(21) + SX(1024) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.1+2.6+7.1+9.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(262.069,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 62.64
S298 (cal/mol*K) = -18.24
G298 (kcal/mol) = 68.07
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(1024); CH2O*(20), CH3O*(21); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(870)=CH3O*(21)+SX(1024) 1.845000e+20 0.000 62.636
3138. CH2O*(20) + SX(870) ⇔ CH3O2X(51) + C2H4X(868) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.0-5.9+1.5+5.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(423.746,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 422.0 to 423.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 100.86
S298 (cal/mol*K) = -17.92
G298 (kcal/mol) = 106.20
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), C2H4X(868); CH2O*(20), CH3O2X(51); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 422.0 to 423.7 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(870)=CH3O2X(51)+C2H4X(868) 1.845000e+20 0.000 101.278
3139. CH2O*(20) + SX(870) ⇔ CH2OX(57) + SX(250) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+10.6+12.5+13.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(109.304,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 108.5 to 109.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.94
S298 (cal/mol*K) = -19.43
G298 (kcal/mol) = 31.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(250); CH2O*(20), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 108.5 to 109.3 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(870)=CH2OX(57)+SX(250) 1.845000e+20 0.000 26.124
3140. CH2O*(20) + SX(870) ⇔ CH3OX(49) + SX(1024) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.1+5.6+9.1+10.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(204.824,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 48.95
S298 (cal/mol*K) = -18.02
G298 (kcal/mol) = 54.33
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(1024); CH2O*(20), CH3OX(49); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(870)=CH3OX(49)+SX(1024) 1.845000e+20 0.000 48.954
3141. SX(200) + C2H4X(868) ⇔ CH3O*(21) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -89.63
S298 (cal/mol*K) = -25.15
G298 (kcal/mol) = -82.14
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4X(868), SX(870); SX(200), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW SX(200)+C2H4X(868)=CH3O*(21)+SX(870) 4.070000e+24 -0.274 52.199
3142. CH2OX(57) + DMEX(253) ⇔ CH3O*(21) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -26.45
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -24.68
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: DMEX(253), SX(870); CH2OX(57), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(57)+DMEX(253)=CH3O*(21)+SX(870) 8.140000e+24 -0.274 52.199
3143. CH3OH*(23) + SX(1024) ⇔ CH3O*(21) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -50.17
S298 (cal/mol*K) = -10.38
G298 (kcal/mol) = -47.08
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1024), SX(870); CH3OH*(23), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH3OH*(23)+SX(1024)=CH3O*(21)+SX(870) 4.070000e+24 -0.274 52.199
3144. O*(11) + SX(1045) ⇔ CH3O*(21) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 11.11
S298 (cal/mol*K) = -5.50
G298 (kcal/mol) = 12.74
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1045), SX(870); O*(11), CH3O*(21); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(1045)=CH3O*(21)+SX(870) 2.810000e+24 -0.101 22.156
3145. X(1) + X(1) + S(1046) ⇔ CH3O*(21) + SX(870) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -8.62
S298 (cal/mol*K) = -41.71
G298 (kcal/mol) = 3.81
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1046), SX(870); X(1), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1046)=CH3O*(21)+SX(870) 7.500e-03 0.000 1.195 STICK
3146. X(1) + SX(1047) ⇔ CH3O*(21) + SX(870) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 2.47
S298 (cal/mol*K) = -12.88
G298 (kcal/mol) = 6.31
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1047), SX(870); SX(1047), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1047)=CH3O*(21)+SX(870) 5.420154e+21 0.043 16.108
3147. CH2O*(20) + SX(370) ⇔ CH3O*(21) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.82
S298 (cal/mol*K) = -27.50
G298 (kcal/mol) = 6.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(870); CH2O*(20), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(370)=CH3O*(21)+SX(870) 2.000000e+17 0.000 0.000
3148. CH3OH*(23) + SX(1023) ⇔ CH3O*(21) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -6.78
S298 (cal/mol*K) = -14.12
G298 (kcal/mol) = -2.58
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1023), SX(870); CH3OH*(23), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH3OH*(23)+SX(1023)=CH3O*(21)+SX(870) 1.000000e+17 0.000 0.000
3149. SX(202) + C2H4X(868) ⇔ CH3O2*(22) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -93.81
S298 (cal/mol*K) = -20.58
G298 (kcal/mol) = -87.68
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4X(868), SX(870); SX(202), CH3O2*(22); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW SX(202)+C2H4X(868)=CH3O2*(22)+SX(870) 4.070000e+24 -0.274 52.199
3150. CH2OX(57) + SX(256) ⇔ CH3O2*(22) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.72
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = -29.91
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(256), SX(870); CH2OX(57), CH3O2*(22); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CH2OX(57)+SX(256)=CH3O2*(22)+SX(870) 4.070000e+24 -0.274 52.199
3151. SX(184) + SX(1024) ⇔ CH3O2*(22) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -62.96
S298 (cal/mol*K) = -24.14
G298 (kcal/mol) = -55.77
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1024), SX(870); SX(184), CH3O2*(22); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(184)+SX(1024)=CH3O2*(22)+SX(870) 8.140000e+24 -0.274 52.199
3152. O*(11) + SX(1048) ⇔ CH3O2*(22) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.25
S298 (cal/mol*K) = -3.00
G298 (kcal/mol) = 1.14
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1048), SX(870); O*(11), CH3O2*(22); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(1048)=CH3O2*(22)+SX(870) 1.405000e+24 -0.101 22.156
3153. X(1) + X(1) + S(1049) ⇔ CH3O2*(22) + SX(870) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -12.05
S298 (cal/mol*K) = -33.37
G298 (kcal/mol) = -2.11
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1049), SX(870); X(1), CH3O2*(22); X(1), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1049)=CH3O2*(22)+SX(870) 7.500e-03 0.000 1.195 STICK
3154. X(1) + SX(1050) ⇔ CH3O2*(22) + SX(870) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -9.65
S298 (cal/mol*K) = -26.45
G298 (kcal/mol) = -1.77
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1050), SX(870); SX(1050), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1050)=CH3O2*(22)+SX(870) 5.420154e+21 0.043 16.108
3155. CH2O*(20) + SX(1034) ⇔ CH3O2*(22) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -10.56
S298 (cal/mol*K) = -44.34
G298 (kcal/mol) = 2.65
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1034), SX(870); CH2O*(20), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(1034)=CH3O2*(22)+SX(870) 2.000000e+17 0.000 0.000
3156. HCOOH*(19) + SX(370) ⇔ CH3O2*(22) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+10.4+11.4+11.9
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(55.3495,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 55.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.60
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = 15.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(870); HCOOH*(19), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 55.3 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(370)=CH3O2*(22)+SX(870) 2.000000e+17 0.000 13.229
3157. SX(184) + SX(225) ⇔ CH3O2*(22) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -19.99
S298 (cal/mol*K) = -54.91
G298 (kcal/mol) = -3.63
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(870); SX(184), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(184)+SX(225)=CH3O2*(22)+SX(870) 2.000000e+17 0.000 0.000
3158. SX(184) + SX(1023) ⇔ CH3O2*(22) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -19.57
S298 (cal/mol*K) = -27.88
G298 (kcal/mol) = -11.26
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1023), SX(870); SX(184), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(184)+SX(1023)=CH3O2*(22)+SX(870) 2.000000e+17 0.000 0.000
3159. OH*(12) + SX(1045) ⇔ CH3OH*(23) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -12.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.09
S298 (cal/mol*K) = 1.13
G298 (kcal/mol) = -6.43
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1045), SX(870); OH*(12), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -12.7 to 0.0 kJ/mol. OH*(12)+SX(1045)=CH3OH*(23)+SX(870) 2.000000e+17 0.000 0.000
3160. CH3O*(21) + SX(370) ⇔ CH3OH*(23) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -29.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.28
S298 (cal/mol*K) = 1.12
G298 (kcal/mol) = -14.62
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(370), SX(870); CH3O*(21), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -29.9 to 0.0 kJ/mol. CH3O*(21)+SX(370)=CH3OH*(23)+SX(870) 2.000000e+17 0.000 0.000
3161. CH3X(35) + SX(1034) ⇔ CH3OH*(23) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -37.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.81
S298 (cal/mol*K) = -27.66
G298 (kcal/mol) = -9.57
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1034), SX(870); CH3X(35), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.3 to 0.0 kJ/mol. CH3X(35)+SX(1034)=CH3OH*(23)+SX(870) 2.000000e+17 0.000 0.000
3162. CH3OX(49) + SX(370) ⇔ CH3OH*(23) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -1.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.60
S298 (cal/mol*K) = 0.90
G298 (kcal/mol) = -0.87
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(370), SX(870); CH3OX(49), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.3 to 0.0 kJ/mol. CH3OX(49)+SX(370)=CH3OH*(23)+SX(870) 2.000000e+17 0.000 0.000
3163. H*(10) + SX(1048) ⇔ CH3OH*(23) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -15.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.45
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = -6.56
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1048), SX(870); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -15.6 to 0.0 kJ/mol. H*(10)+SX(1048)=CH3OH*(23)+SX(870) 1.000000e+17 0.000 0.000
3164. H*(10) + SX(1047) ⇔ CH3OH*(23) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -23.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.31
S298 (cal/mol*K) = -1.83
G298 (kcal/mol) = -10.76
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1047), SX(870); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -23.7 to 0.0 kJ/mol. H*(10)+SX(1047)=CH3OH*(23)+SX(870) 1.000000e+17 0.000 0.000
3165. H*(10) + SX(370) ⇔ H2X(53) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.6+13.0+13.1+13.1
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(6.58074,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from 5.3 to 6.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.54
S298 (cal/mol*K) = 11.41
G298 (kcal/mol) = -0.86
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(370), SX(870); H*(10), H2X(53); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 5.3 to 6.6 kJ/mol to match endothermicity of reaction. H*(10)+SX(370)=H2X(53)+SX(870) 2.000000e+17 0.000 1.573
3166. HOCOXX(65) + C2H4X(868) ⇔ COXX(63) + SX(870) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.98
S298 (cal/mol*K) = 4.17
G298 (kcal/mol) = -40.22
! Template reaction: Surface_Abstraction ! Flux pairs: C2H4X(868), SX(870); HOCOXX(65), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction HOCOXX(65)+C2H4X(868)=COXX(63)+SX(870) 1.390000e+21 0.101 4.541
3167. CH2OX(57) + SX(293) ⇔ COXX(63) + SX(870) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -39.24
S298 (cal/mol*K) = -1.13
G298 (kcal/mol) = -38.90
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), SX(870); SX(293), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(57)+SX(293)=COXX(63)+SX(870) 1.390000e+21 0.101 4.541
3168. CHOX2(64) + SX(1024) ⇔ COXX(63) + SX(870) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -79.35
S298 (cal/mol*K) = -2.27
G298 (kcal/mol) = -78.67
! Template reaction: Surface_Abstraction ! Flux pairs: SX(1024), SX(870); CHOX2(64), COXX(63); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(1024)=COXX(63)+SX(870) 1.390000e+21 0.101 4.541
3169. CHOX2(64) + SX(1023) ⇔ COXX(63) + SX(870) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -35.96
S298 (cal/mol*K) = -6.01
G298 (kcal/mol) = -34.17
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1023), SX(870); CHOX2(64), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+SX(1023)=COXX(63)+SX(870) 1.845000e+20 0.000 0.000
3170. X(1) + SX(1051) ⇔ COXX(63) + SX(870) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -21.24
S298 (cal/mol*K) = -8.49
G298 (kcal/mol) = -18.71
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1051), SX(870); SX(1051), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1051)=COXX(63)+SX(870) 7.359755e+22 -0.106 6.489
3171. CHOX2(64) + SX(1034) ⇔ SX(56) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -70.48
S298 (cal/mol*K) = -36.31
G298 (kcal/mol) = -59.66
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1034), SX(870); CHOX2(64), SX(56); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(1034)=SX(56)+SX(870) 2.810000e+24 -0.101 22.156
3172. HOCOXX(65) + SX(370) ⇔ SX(56) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -56.54
S298 (cal/mol*K) = -11.66
G298 (kcal/mol) = -53.06
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(870); HOCOXX(65), SX(56); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(370)=SX(56)+SX(870) 2.810000e+24 -0.101 22.156
3173. CHOX2(64) + SX(870) ⇔ SX(56) + C2H4X(868) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.45
S298 (cal/mol*K) = -8.84
G298 (kcal/mol) = -29.82
! Template reaction: Surface_Abstraction ! Flux pairs: SX(870), C2H4X(868); CHOX2(64), SX(56); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHOX2(64)+SX(870)=SX(56)+C2H4X(868) 1.390000e+21 0.101 4.541
3174. CH2OX(57) + SX(351) ⇔ CHOX2(64) + SX(870) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.40
S298 (cal/mol*K) = -0.86
G298 (kcal/mol) = -19.14
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), SX(870); SX(351), CHOX2(64); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(57)+SX(351)=CHOX2(64)+SX(870) 1.390000e+21 0.101 4.541
3175. CH2OX2(55) + SX(1024) ⇔ CHOX2(64) + SX(870) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -60.75
S298 (cal/mol*K) = -2.72
G298 (kcal/mol) = -59.94
! Template reaction: Surface_Abstraction ! Flux pairs: SX(1024), SX(870); CH2OX2(55), CHOX2(64); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2OX2(55)+SX(1024)=CHOX2(64)+SX(870) 2.780000e+21 0.101 4.541
3176. COXX(63) + SX(370) ⇔ CHOX2(64) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 14.89
S298 (cal/mol*K) = -6.99
G298 (kcal/mol) = 16.98
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(870); COXX(63), CHOX2(64); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(370)=CHOX2(64)+SX(870) 2.810000e+24 -0.101 22.156
3177. CH2OX2(55) + SX(1023) ⇔ CHOX2(64) + SX(870) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.5+16.0+16.2+16.3
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(10.0178,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -17.36
S298 (cal/mol*K) = -6.46
G298 (kcal/mol) = -15.43
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1023), SX(870); CH2OX2(55), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+SX(1023)=CHOX2(64)+SX(870) 3.690000e+20 0.000 2.394
3178. X(1) + SX(1052) ⇔ CHOX2(64) + SX(870) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -0.48
S298 (cal/mol*K) = -6.98
G298 (kcal/mol) = 1.60
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1052), SX(870); SX(1052), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1052)=CHOX2(64)+SX(870) 7.359755e+22 -0.106 6.489
3179. SX(184) + C2H4X(868) ⇔ CH3OX(49) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -41.47
S298 (cal/mol*K) = -25.29
G298 (kcal/mol) = -33.93
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4X(868), SX(870); SX(184), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(184)+C2H4X(868)=CH3OX(49)+SX(870) 2.810000e+24 -0.101 22.156
3180. CH2OX(57) + SX(370) ⇔ CH3OX(49) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.62
S298 (cal/mol*K) = -8.63
G298 (kcal/mol) = -25.05
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(870); CH2OX(57), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2OX(57)+SX(370)=CH3OX(49)+SX(870) 1.405000e+24 -0.101 22.156 DUPLICATE
3181. CH3OH*(23) + SX(1024) ⇔ CH3OX(49) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.7+15.5+17.1+17.9
SurfaceArrhenius(A=(4.215e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -63.85
S298 (cal/mol*K) = -10.16
G298 (kcal/mol) = -60.83
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1024), SX(870); CH3OH*(23), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH3OH*(23)+SX(1024)=CH3OX(49)+SX(870) 4.215000e+24 -0.101 22.156
3182. CH2X(36) + SX(1034) ⇔ CH3OX(49) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -38.20
S298 (cal/mol*K) = -30.45
G298 (kcal/mol) = -29.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1034), SX(870); CH2X(36), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(36)+SX(1034)=CH3OX(49)+SX(870) 2.810000e+24 -0.101 22.156
3183. CH2OX(57) + SX(370) ⇔ CH3OX(49) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.62
S298 (cal/mol*K) = -8.63
G298 (kcal/mol) = -25.05
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(870); CH2OX(57), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(57)+SX(370)=CH3OX(49)+SX(870) 2.810000e+24 -0.101 22.156 DUPLICATE
3184. X(1) + X(1) + S(1053) ⇔ CH3OX(49) + SX(870) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -18.44
S298 (cal/mol*K) = -42.64
G298 (kcal/mol) = -5.73
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1053), SX(870); X(1), CH3OX(49); X(1), CH3OX(49); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1053)=CH3OX(49)+SX(870) 1.500e-02 0.000 1.195 STICK
3185. X(1) + SX(1048) ⇔ CH3OX(49) + SX(870) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -7.35
S298 (cal/mol*K) = -13.81
G298 (kcal/mol) = -3.23
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1048), SX(870); SX(1048), CH3OX(49); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1048)=CH3OX(49)+SX(870) 5.420154e+21 0.043 16.108
3186. CH2O*(20) + SX(370) ⇔ CH3OX(49) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -15.50
S298 (cal/mol*K) = -27.28
G298 (kcal/mol) = -7.37
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(870); CH2O*(20), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(370)=CH3OX(49)+SX(870) 2.000000e+17 0.000 0.000
3187. CH3OH*(23) + SX(1023) ⇔ CH3OX(49) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -20.47
S298 (cal/mol*K) = -13.90
G298 (kcal/mol) = -16.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1023), SX(870); CH3OH*(23), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH3OH*(23)+SX(1023)=CH3OX(49)+SX(870) 3.000000e+17 0.000 0.000
3188. CHOX2(64) + SX(370) ⇔ CH2OX2(55) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.71
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -1.76
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(870); CHOX2(64), CH2OX2(55); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(370)=CH2OX2(55)+SX(870) 2.810000e+24 -0.101 22.156
3189. SX(387) + SX(870) ⇔ X(1) + SX(1054) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9+3.3+8.0+10.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(271.635,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 269.9 to 271.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.50
S298 (cal/mol*K) = 3.51
G298 (kcal/mol) = 63.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(870), SX(1054); SX(387), SX(1054); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 269.9 to 271.6 kJ/mol to match endothermicity of reaction. SX(387)+SX(870)=X(1)+SX(1054) 3.048000e+21 0.000 64.922
3190. SX(870) + SX(421) ⇔ X(1) + SX(1055) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.2+3.3+8.1+10.5
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(277.833,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 272.8 to 277.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.20
S298 (cal/mol*K) = 2.40
G298 (kcal/mol) = 64.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(870), SX(1055); SX(421), SX(1055); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 272.8 to 277.8 kJ/mol to match endothermicity of reaction. SX(870)+SX(421)=X(1)+SX(1055) 6.096000e+21 0.000 66.404
3191. C2H4X(868) + SX(242) ⇔ SX(213) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -23.31
S298 (cal/mol*K) = -1.35
G298 (kcal/mol) = -22.90
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(242), SX(213); C2H4X(868), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW C2H4X(868)+SX(242)=SX(213)+SX(870) 1.405000e+24 -0.101 22.156
3192. CH2OX(57) + SX(518) ⇔ SX(213) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -32.73
S298 (cal/mol*K) = -5.78
G298 (kcal/mol) = -31.01
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(518), SX(213); CH2OX(57), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2OX(57)+SX(518)=SX(213)+SX(870) 1.405000e+24 -0.101 22.156
3193. SX(1024) + SX(227) ⇔ SX(213) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -70.40
S298 (cal/mol*K) = -5.24
G298 (kcal/mol) = -68.84
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(227), SX(213); SX(1024), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW SX(1024)+SX(227)=SX(213)+SX(870) 1.405000e+24 -0.101 22.156
3194. CO*(14) + SX(1048) ⇔ SX(213) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.36
S298 (cal/mol*K) = -6.49
G298 (kcal/mol) = 3.29
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1048), SX(213); CO*(14), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(1048)=SX(213)+SX(870) 1.405000e+24 -0.101 22.156
3195. X(1) + X(1) + S(1056) ⇔ SX(213) + SX(870) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -25.06
S298 (cal/mol*K) = -40.75
G298 (kcal/mol) = -12.91
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1056), SX(213); X(1), SX(870); X(1), SX(870); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1056)=SX(213)+SX(870) 1.500e-02 0.000 1.195 STICK
3196. SX(213) + SX(870) ⇔ X(1) + SX(1057) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.8+2.4+7.4+9.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(289.66,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 288.0 to 289.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 68.83
S298 (cal/mol*K) = 3.22
G298 (kcal/mol) = 67.87
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(870), SX(1057); SX(213), SX(1057); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 288.0 to 289.7 kJ/mol to match endothermicity of reaction. SX(213)+SX(870)=X(1)+SX(1057) 3.048000e+21 0.000 69.230
3197. X(1) + SX(1058) ⇔ SX(213) + SX(870) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -13.97
S298 (cal/mol*K) = -11.92
G298 (kcal/mol) = -10.41
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1058), SX(870); SX(1058), SX(213); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1058)=SX(213)+SX(870) 5.420154e+21 0.043 16.108
3198. SX(418) + SX(1034) ⇔ SX(213) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -24.76
S298 (cal/mol*K) = -33.67
G298 (kcal/mol) = -14.72
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1034), SX(213); SX(418), SX(870); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(418)+SX(1034)=SX(213)+SX(870) 2.000000e+17 0.000 0.000
3199. SX(494) + SX(370) ⇔ SX(213) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -40.34
S298 (cal/mol*K) = -11.42
G298 (kcal/mol) = -36.94
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(213); SX(370), SX(870); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(494)+SX(370)=SX(213)+SX(870) 2.000000e+17 0.000 0.000
3200. SX(225) + SX(227) ⇔ SX(213) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -27.43
S298 (cal/mol*K) = -36.02
G298 (kcal/mol) = -16.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(227), SX(213); SX(225), SX(870); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(227)=SX(213)+SX(870) 1.000000e+17 0.000 0.000
3201. SX(1023) + SX(227) ⇔ SX(213) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -27.02
S298 (cal/mol*K) = -8.99
G298 (kcal/mol) = -24.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(227), SX(213); SX(1023), SX(870); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW SX(1023)+SX(227)=SX(213)+SX(870) 1.000000e+17 0.000 0.000
3202. SX(224) + C2H4X(868) ⇔ SX(206) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -22.59
S298 (cal/mol*K) = -7.04
G298 (kcal/mol) = -20.49
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(224), SX(206); C2H4X(868), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW SX(224)+C2H4X(868)=SX(206)+SX(870) 1.405000e+24 -0.101 22.156
3203. CH2OX(57) + SX(568) ⇔ SX(206) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -38.78
S298 (cal/mol*K) = -25.50
G298 (kcal/mol) = -31.18
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(568), SX(206); CH2OX(57), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2OX(57)+SX(568)=SX(206)+SX(870) 1.405000e+24 -0.101 22.156
3204. SX(219) + SX(1024) ⇔ SX(206) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -69.47
S298 (cal/mol*K) = -11.65
G298 (kcal/mol) = -66.00
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(219), SX(206); SX(1024), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(219)+SX(1024)=SX(206)+SX(870) 2.810000e+24 -0.101 22.156
3205. CO*(14) + SX(1039) ⇔ SX(206) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 7.41
S298 (cal/mol*K) = -6.32
G298 (kcal/mol) = 9.30
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1039), SX(206); CO*(14), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(1039)=SX(206)+SX(870) 1.405000e+24 -0.101 22.156
3206. X(1) + X(1) + S(1059) ⇔ SX(206) + SX(870) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -22.42
S298 (cal/mol*K) = -38.56
G298 (kcal/mol) = -10.93
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1059), SX(206); X(1), SX(870); X(1), SX(870); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1059)=SX(206)+SX(870) 1.500e-02 0.000 1.195 STICK
3207. SX(206) + SX(870) ⇔ X(1) + SX(1060) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+8.9+11.8+13.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(164.59,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 33.99
S298 (cal/mol*K) = -0.06
G298 (kcal/mol) = 34.00
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(870), SX(1060); SX(206), SX(1060); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(206)+SX(870)=X(1)+SX(1060) 3.048000e+21 0.000 39.338
3208. X(1) + SX(1061) ⇔ SX(206) + SX(870) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -11.33
S298 (cal/mol*K) = -9.73
G298 (kcal/mol) = -8.43
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1061), SX(870); SX(1061), SX(206); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1061)=SX(206)+SX(870) 5.420154e+21 0.043 16.108
3209. C2O2X(205) + SX(370) ⇔ SX(206) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -75.17
S298 (cal/mol*K) = -50.80
G298 (kcal/mol) = -60.03
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: C2O2X(205), SX(206); SX(370), SX(870); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW C2O2X(205)+SX(370)=SX(206)+SX(870) 4.000000e+17 0.000 0.000
3210. SX(219) + SX(225) ⇔ SX(206) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -26.50
S298 (cal/mol*K) = -42.42
G298 (kcal/mol) = -13.86
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(219), SX(206); SX(225), SX(870); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(219)+SX(225)=SX(206)+SX(870) 2.000000e+17 0.000 0.000
3211. SX(219) + SX(1023) ⇔ SX(206) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -26.08
S298 (cal/mol*K) = -15.39
G298 (kcal/mol) = -21.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(219), SX(206); SX(1023), SX(870); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(219)+SX(1023)=SX(206)+SX(870) 2.000000e+17 0.000 0.000
3212. CH3X(35) + SX(370) ⇔ CH4X(66) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -39.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.07
S298 (cal/mol*K) = 12.80
G298 (kcal/mol) = -22.88
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(370), SX(870); CH3X(35), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -39.9 to 0.0 kJ/mol. CH3X(35)+SX(370)=CH4X(66)+SX(870) 2.000000e+17 0.000 0.000
3213. H*(10) + SX(1045) ⇔ CH4X(66) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -13.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -6.58
S298 (cal/mol*K) = 18.15
G298 (kcal/mol) = -11.99
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1045), SX(870); H*(10), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -13.8 to 0.0 kJ/mol. H*(10)+SX(1045)=CH4X(66)+SX(870) 2.000000e+17 0.000 0.000
3214. CH3OH*(23) + C2H4X(868) ⇔ CH3X(35) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.21
S298 (cal/mol*K) = 0.20
G298 (kcal/mol) = -20.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H4X(868), SX(870); CH3OH*(23), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CH3OH*(23)+C2H4X(868)=CH3X(35)+SX(870) 1.405000e+24 -0.101 22.156
3215. CH2OX(57) + C2H6X(599) ⇔ CH3X(35) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -11.84
S298 (cal/mol*K) = -12.72
G298 (kcal/mol) = -8.04
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H6X(599), SX(870); CH2OX(57), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(57)+C2H6X(599)=CH3X(35)+SX(870) 2.810000e+24 -0.101 22.156
3216. CH4X(66) + SX(1024) ⇔ CH3X(35) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+15.6+17.2+18.0
SurfaceArrhenius(A=(5.62e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -45.39
S298 (cal/mol*K) = -22.06
G298 (kcal/mol) = -38.82
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1024), SX(870); CH4X(66), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH4X(66)+SX(1024)=CH3X(35)+SX(870) 5.620000e+24 -0.101 22.156
3217. CH2X(36) + SX(370) ⇔ CH3X(35) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -20.99
S298 (cal/mol*K) = -1.89
G298 (kcal/mol) = -20.43
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(870); CH2X(36), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2X(36)+SX(370)=CH3X(35)+SX(870) 2.810000e+24 -0.101 22.156
3218. X(1) + X(1) + S(1062) ⇔ CH3X(35) + SX(870) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.03, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 0.89
S298 (cal/mol*K) = -33.41
G298 (kcal/mol) = 10.84
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1062), SX(870); X(1), CH3X(35); X(1), CH3X(35); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1062)=CH3X(35)+SX(870) 3.000e-02 0.000 1.195 STICK
3219. X(1) + SX(1045) ⇔ CH3X(35) + SX(870) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.6+15.8+16.4
SurfaceArrhenius(A=(1.08403e+18,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 11.98
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = 13.34
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1045), SX(870); SX(1045), CH3X(35); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(1045)=CH3X(35)+SX(870) 1.084031e+22 0.043 16.108
3220. CH4X(66) + SX(1023) ⇔ CH3X(35) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -2.00
S298 (cal/mol*K) = -25.81
G298 (kcal/mol) = 5.69
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1023), SX(870); CH4X(66), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH4X(66)+SX(1023)=CH3X(35)+SX(870) 4.000000e+17 0.000 0.000
3221. SX(870) + SX(440) ⇔ C2H4X(868) + SX(630) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -33.43
S298 (cal/mol*K) = -7.91
G298 (kcal/mol) = -31.07
! Template reaction: Surface_Abstraction ! Flux pairs: SX(870), C2H4X(868); SX(440), SX(630); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction SX(870)+SX(440)=C2H4X(868)+SX(630) 1.390000e+21 0.101 4.541
3222. CH2OX(57) + SX(656) ⇔ SX(870) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -18.25
S298 (cal/mol*K) = -0.95
G298 (kcal/mol) = -17.97
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(57), SX(870); SX(656), SX(440); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(57)+SX(656)=SX(870)+SX(440) 1.390000e+21 0.101 4.541
3223. SX(1024) + SX(446) ⇔ SX(870) + SX(440) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -58.25
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -57.08
! Template reaction: Surface_Abstraction ! Flux pairs: SX(1024), SX(870); SX(446), SX(440); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(1024)+SX(446)=SX(870)+SX(440) 1.390000e+21 0.101 4.541
3224. SX(225) + SX(446) ⇔ SX(870) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+15.6+15.8+15.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(13.6634,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -15.29
S298 (cal/mol*K) = -34.70
G298 (kcal/mol) = -4.94
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(446), SX(440); SX(225), SX(870); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(446)=SX(870)+SX(440) 1.845000e+20 0.000 3.266
3225. SX(1023) + SX(446) ⇔ SX(870) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+15.5+15.8+15.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(14.398,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -14.87
S298 (cal/mol*K) = -7.67
G298 (kcal/mol) = -12.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(446), SX(440); SX(1023), SX(870); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW SX(1023)+SX(446)=SX(870)+SX(440) 1.845000e+20 0.000 3.441
3226. X(1) + SX(1063) ⇔ SX(870) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.51
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = 2.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1063), SX(870); SX(1063), SX(440); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1063)=SX(870)+SX(440) 7.359755e+22 -0.106 6.489
3227. SX(870) + SX(440) ⇔ X(1) + SX(1064) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.5+3.0+7.8+10.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(277.918,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 272.8 to 277.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 65.20
S298 (cal/mol*K) = 5.26
G298 (kcal/mol) = 63.63
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(870), SX(1064); SX(440), SX(1064); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 272.8 to 277.9 kJ/mol to match endothermicity of reaction. SX(870)+SX(440)=X(1)+SX(1064) 3.048000e+21 0.000 66.424
3228. SX(62) + SX(870) ⇔ HCOO*(17) + SX(1045) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -17.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.39
S298 (cal/mol*K) = -7.44
G298 (kcal/mol) = -6.18
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(1045); SX(870), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -17.6 to 0.0 kJ/mol. SX(62)+SX(870)=HCOO*(17)+SX(1045) 1.000000e+17 0.000 0.000
3229. CH3O*(21) + SX(1039) ⇔ SX(62) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -48.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -23.29
S298 (cal/mol*K) = -3.45
G298 (kcal/mol) = -22.26
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1039), SX(62); CH3O*(21), SX(870); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -48.7 to 0.0 kJ/mol. CH3O*(21)+SX(1039)=SX(62)+SX(870) 1.000000e+17 0.000 0.000
3230. CH3X(35) + SX(1041) ⇔ SX(62) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -41.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -20.01
S298 (cal/mol*K) = -27.78
G298 (kcal/mol) = -11.73
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1041), SX(62); CH3X(35), SX(870); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -41.9 to 0.0 kJ/mol. CH3X(35)+SX(1041)=SX(62)+SX(870) 1.000000e+17 0.000 0.000
3231. SX(59) + SX(370) ⇔ SX(62) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -10.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.96
S298 (cal/mol*K) = 0.20
G298 (kcal/mol) = -5.02
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(59), SX(62); SX(370), SX(870); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -10.4 to 0.0 kJ/mol. SX(59)+SX(370)=SX(62)+SX(870) 2.000000e+17 0.000 0.000
3232. HCO*(16) + SX(1047) ⇔ SX(62) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -20.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.87
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -8.16
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1047), SX(62); HCO*(16), SX(870); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -20.6 to 0.0 kJ/mol. HCO*(16)+SX(1047)=SX(62)+SX(870) 1.000000e+17 0.000 0.000
3233. SX(60) + SX(370) ⇔ SX(62) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -47.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -22.91
S298 (cal/mol*K) = -8.55
G298 (kcal/mol) = -20.36
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(60), SX(62); SX(370), SX(870); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -47.9 to 0.0 kJ/mol. SX(60)+SX(370)=SX(62)+SX(870) 2.000000e+17 0.000 0.000
3234. H*(10) + SX(1065) ⇔ SX(62) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -20.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.64
S298 (cal/mol*K) = -1.72
G298 (kcal/mol) = -9.12
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1065), SX(62); H*(10), SX(870); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -20.2 to 0.0 kJ/mol. H*(10)+SX(1065)=SX(62)+SX(870) 1.000000e+17 0.000 0.000
3235. H*(10) + SX(1066) ⇔ SX(62) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -10.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.14
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -4.24
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1066), SX(62); H*(10), SX(870); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -10.8 to 0.0 kJ/mol. H*(10)+SX(1066)=SX(62)+SX(870) 1.000000e+17 0.000 0.000
3236. SX(62) + SX(870) ⇔ X(1) + SX(1031) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 20.08
S298 (cal/mol*K) = 3.66
G298 (kcal/mol) = 18.99
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(870), SX(1031); SX(62), SX(1031); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(62)+SX(870)=X(1)+SX(1031) 3.125000e+24 -0.475 28.011
3237. SX(62) + SX(870) ⇔ X(1) + SX(1032) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+11.4+13.9+15.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(146.781,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 143.7 to 146.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.34
S298 (cal/mol*K) = 2.13
G298 (kcal/mol) = 33.70
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(870), SX(1032); SX(62), SX(1032); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 143.7 to 146.8 kJ/mol to match endothermicity of reaction. SX(62)+SX(870)=X(1)+SX(1032) 3.125000e+24 -0.475 35.082
3238. SX(62) + SX(870) ⇔ C2H4X(868) + SX(161) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+6.1+9.5+11.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(195.05,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 192.5 to 195.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.01
S298 (cal/mol*K) = -1.92
G298 (kcal/mol) = 46.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(161); SX(870), C2H4X(868); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 192.5 to 195.0 kJ/mol to match endothermicity of reaction. SX(62)+SX(870)=C2H4X(868)+SX(161) 1.845000e+20 0.000 46.618
3239. SX(62) + SX(870) ⇔ CH2OX(57) + SX(595) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+7.6+10.5+11.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(165.697,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 162.7 to 165.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.89
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = 39.23
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(595); SX(870), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 162.7 to 165.7 kJ/mol to match endothermicity of reaction. SX(62)+SX(870)=CH2OX(57)+SX(595) 1.845000e+20 0.000 39.602
3240. SX(62) + SX(870) ⇔ SX(1024) + SX(136) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.4-0.6+5.0+7.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(322.728,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 77.13
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = 77.61
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(136); SX(870), SX(1024); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW SX(62)+SX(870)=SX(1024)+SX(136) 1.845000e+20 0.000 77.134
3241. SX(62) + SX(870) ⇔ C2H4X(868) + SX(170) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.8-9.3-0.8+3.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(489.094,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 487.4 to 489.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 116.49
S298 (cal/mol*K) = -5.91
G298 (kcal/mol) = 118.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(170); SX(870), C2H4X(868); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 487.4 to 489.1 kJ/mol to match endothermicity of reaction. SX(62)+SX(870)=C2H4X(868)+SX(170) 1.845000e+20 0.000 116.896
3242. SX(62) + SX(870) ⇔ CH2OX(57) + SX(596) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.6+2.3+7.0+9.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(266.773,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 264.0 to 266.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.10
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = 64.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(596); SX(870), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 264.0 to 266.8 kJ/mol to match endothermicity of reaction. SX(62)+SX(870)=CH2OX(57)+SX(596) 1.845000e+20 0.000 63.760
3243. SX(62) + SX(870) ⇔ SX(1024) + SX(169) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.0-2.4+3.9+7.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(356.498,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 85.20
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = 85.50
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(169); SX(870), SX(1024); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW SX(62)+SX(870)=SX(1024)+SX(169) 1.845000e+20 0.000 85.205
3244. CHOX2(64) + SX(1047) ⇔ SX(58) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -62.60
S298 (cal/mol*K) = -13.79
G298 (kcal/mol) = -58.49
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1047), SX(58); CHOX2(64), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(1047)=SX(58)+SX(870) 1.405000e+24 -0.101 22.156
3245. SX(294) + SX(370) ⇔ SX(58) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -57.87
S298 (cal/mol*K) = -12.45
G298 (kcal/mol) = -54.15
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(294), SX(58); SX(370), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(294)+SX(370)=SX(58)+SX(870) 2.810000e+24 -0.101 22.156
3246. HOCOXX(65) + SX(870) ⇔ SX(810) + C2H4X(868) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -34.23
S298 (cal/mol*K) = -10.99
G298 (kcal/mol) = -30.95
! Template reaction: Surface_Abstraction ! Flux pairs: SX(870), C2H4X(868); HOCOXX(65), SX(810); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction HOCOXX(65)+SX(870)=SX(810)+C2H4X(868) 1.390000e+21 0.101 4.541
3247. HOCOXX(65) + SX(870) ⇔ CH2OX(57) + SX(822) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.53
S298 (cal/mol*K) = -4.89
G298 (kcal/mol) = -31.08
! Template reaction: Surface_Abstraction ! Flux pairs: SX(870), CH2OX(57); HOCOXX(65), SX(822); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOXX(65)+SX(870)=CH2OX(57)+SX(822) 1.390000e+21 0.101 4.541
3248. SX(56) + SX(1024) ⇔ HOCOXX(65) + SX(870) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.92
S298 (cal/mol*K) = 2.41
G298 (kcal/mol) = -8.64
! Template reaction: Surface_Abstraction ! Flux pairs: SX(1024), SX(870); SX(56), HOCOXX(65); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(56)+SX(1024)=HOCOXX(65)+SX(870) 1.390000e+21 0.101 4.541
3249. COXX(63) + SX(1034) ⇔ HOCOXX(65) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.95
S298 (cal/mol*K) = -31.63
G298 (kcal/mol) = 10.38
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1034), SX(870); COXX(63), HOCOXX(65); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(1034)=HOCOXX(65)+SX(870) 2.810000e+24 -0.101 22.156
3250. SX(56) + SX(1023) ⇔ HOCOXX(65) + SX(870) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+8.5+11.1+12.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(148.394,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 35.47
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = 35.87
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1023), SX(870); SX(56), HOCOXX(65); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW SX(56)+SX(1023)=HOCOXX(65)+SX(870) 1.845000e+20 0.000 35.467
3251. X(1) + SX(1067) ⇔ HOCOXX(65) + SX(870) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.6+7.4+11.1+13.0
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(212.701,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 50.84
S298 (cal/mol*K) = -1.57
G298 (kcal/mol) = 51.30
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1067), SX(870); SX(1067), HOCOXX(65); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1067)=HOCOXX(65)+SX(870) 7.359755e+22 -0.106 50.837
3252. CH3X(35) + SX(1039) ⇔ SX(225) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -25.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.17
S298 (cal/mol*K) = 14.86
G298 (kcal/mol) = -16.60
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1039), SX(870); CH3X(35), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -25.5 to 0.0 kJ/mol. CH3X(35)+SX(1039)=SX(225)+SX(870) 1.000000e+17 0.000 0.000
3253. SX(869) + SX(370) ⇔ SX(225) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -21.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.25
S298 (cal/mol*K) = 15.99
G298 (kcal/mol) = -15.02
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(370), SX(870); SX(869), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -21.4 to 0.0 kJ/mol. SX(869)+SX(370)=SX(225)+SX(870) 2.000000e+17 0.000 0.000
3254. SX(225) + SX(870) ⇔ HCO*(16) + SX(1045) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -22.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.75
S298 (cal/mol*K) = -20.88
G298 (kcal/mol) = -4.53
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(870), SX(1045); SX(225), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -22.5 to 0.0 kJ/mol. SX(225)+SX(870)=HCO*(16)+SX(1045) 1.000000e+17 0.000 0.000
3255. SX(225) + SX(870) ⇔ SX(211) + SX(370) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -29.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.22
S298 (cal/mol*K) = -18.26
G298 (kcal/mol) = -8.77
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(870), SX(370); SX(225), SX(211); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -29.7 to 0.0 kJ/mol. SX(225)+SX(870)=SX(211)+SX(370) 1.000000e+17 0.000 0.000
3256. H*(10) + SX(1068) ⇔ SX(225) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -7.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -3.55
S298 (cal/mol*K) = 19.34
G298 (kcal/mol) = -9.32
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1068), SX(870); H*(10), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -7.4 to 0.0 kJ/mol. H*(10)+SX(1068)=SX(225)+SX(870) 1.000000e+17 0.000 0.000
3257. H*(10) + SX(1069) ⇔ SX(225) + SX(870) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+12.5+12.7+12.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(9.682,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from 7.7 to 9.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.66
S298 (cal/mol*K) = 19.44
G298 (kcal/mol) = -2.13
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1069), SX(870); H*(10), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 7.7 to 9.7 kJ/mol to match endothermicity of reaction. H*(10)+SX(1069)=SX(225)+SX(870) 1.000000e+17 0.000 2.314
3258. SX(225) + SX(870) ⇔ X(1) + SX(1070) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 3.05
S298 (cal/mol*K) = -31.06
G298 (kcal/mol) = 12.30
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(870), SX(1070); SX(225), SX(1070); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(225)+SX(870)=X(1)+SX(1070) 3.125000e+24 -0.475 28.011
3259. SX(225) + SX(870) ⇔ X(1) + SX(1071) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -9.30
S298 (cal/mol*K) = -29.89
G298 (kcal/mol) = -0.40
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(870), SX(1071); SX(225), SX(1071); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW SX(225)+SX(870)=X(1)+SX(1071) 3.125000e+24 -0.475 28.011
3260. SX(225) + SX(870) ⇔ C2H4X(868) + SX(246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+11.7+13.2+14.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(86.8676,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 82.9 to 86.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.80
S298 (cal/mol*K) = -26.30
G298 (kcal/mol) = 27.64
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(246); SX(225), C2H4X(868); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 82.9 to 86.9 kJ/mol to match endothermicity of reaction. SX(225)+SX(870)=C2H4X(868)+SX(246) 1.845000e+20 0.000 20.762
3261. SX(225) + SX(870) ⇔ CH2OX(57) + SX(898) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+11.2+12.9+13.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(96.3807,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW Ea raised from 92.9 to 96.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.20
S298 (cal/mol*K) = -37.03
G298 (kcal/mol) = 33.24
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(898); SX(225), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 92.9 to 96.4 kJ/mol to match endothermicity of reaction. SX(225)+SX(870)=CH2OX(57)+SX(898) 1.845000e+20 0.000 23.036
3262. SX(225) + SX(870) ⇔ SX(1024) + SX(249) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.8+3.7+7.9+10.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(240.399,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 57.46
S298 (cal/mol*K) = -31.53
G298 (kcal/mol) = 66.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(249); SX(225), SX(1024); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(870)=SX(1024)+SX(249) 1.845000e+20 0.000 57.457
3263. SX(225) + SX(870) ⇔ C2H4X(868) + SX(871) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.5-4.6+2.3+5.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(400.226,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 395.4 to 400.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 94.49
S298 (cal/mol*K) = -27.56
G298 (kcal/mol) = 102.71
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(871); SX(225), C2H4X(868); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 395.4 to 400.2 kJ/mol to match endothermicity of reaction. SX(225)+SX(870)=C2H4X(868)+SX(871) 1.845000e+20 0.000 95.656
3264. SX(225) + SX(870) ⇔ CH2OX(57) + SX(899) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+11.7+13.3+14.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(86.5787,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 82.5 to 86.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.73
S298 (cal/mol*K) = -34.50
G298 (kcal/mol) = 30.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(899); SX(225), CH2OX(57); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 82.5 to 86.6 kJ/mol to match endothermicity of reaction. SX(225)+SX(870)=CH2OX(57)+SX(899) 1.845000e+20 0.000 20.693
3265. SX(225) + SX(870) ⇔ SX(1024) + SX(870) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.5+6.9+10.0+11.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(179.782,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 42.97
S298 (cal/mol*K) = -30.77
G298 (kcal/mol) = 52.14
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(870), SX(870); SX(225), SX(1024); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(870)=SX(1024)+SX(870) 1.845000e+20 0.000 42.969
3266. CHOX2(64) + SX(1045) ⇔ SX(351) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.41
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = -7.02
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1045), SX(870); CHOX2(64), SX(351); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(1045)=SX(351)+SX(870) 2.810000e+24 -0.101 22.156
3267. SX(293) + SX(370) ⇔ SX(351) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -4.94
S298 (cal/mol*K) = -7.27
G298 (kcal/mol) = -2.78
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(870); SX(293), SX(351); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(293)+SX(370)=SX(351)+SX(870) 2.810000e+24 -0.101 22.156
3268. C2H4X(868) + SX(1034) ⇔ SX(870) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -38.02
S298 (cal/mol*K) = -27.47
G298 (kcal/mol) = -29.84
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1034), SX(870); C2H4X(868), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW C2H4X(868)+SX(1034)=SX(870)+SX(870) 2.810000e+24 -0.101 22.156
3269. CH2OX(57) + SX(1045) ⇔ SX(870) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.81
S298 (cal/mol*K) = -5.51
G298 (kcal/mol) = -26.16
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1045), SX(870); CH2OX(57), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2OX(57)+SX(1045)=SX(870)+SX(870) 2.810000e+24 -0.101 22.156
3270. SX(1024) + SX(370) ⇔ SX(870) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -64.46
S298 (cal/mol*K) = -9.26
G298 (kcal/mol) = -61.70
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(870); SX(1024), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW SX(1024)+SX(370)=SX(870)+SX(870) 2.810000e+24 -0.101 22.156
3271. X(1) + X(1) + S(1072) ⇔ SX(870) + SX(870) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -19.62
S298 (cal/mol*K) = -38.88
G298 (kcal/mol) = -8.04
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1072), SX(870); X(1), SX(870); X(1), SX(870); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1072)=SX(870)+SX(870) 1.500e-02 0.000 1.195 STICK
3272. X(1) + SX(1073) ⇔ SX(870) + SX(870) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -8.53
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = -5.54
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1073), SX(870); SX(1073), SX(870); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1073)=SX(870)+SX(870) 5.420154e+21 0.043 16.108
3273. SX(225) + SX(370) ⇔ SX(870) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -21.49
S298 (cal/mol*K) = -40.03
G298 (kcal/mol) = -9.56
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(870); SX(225), SX(870); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(370)=SX(870)+SX(870) 2.000000e+17 0.000 0.000
3274. SX(1023) + SX(370) ⇔ SX(870) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -21.07
S298 (cal/mol*K) = -13.00
G298 (kcal/mol) = -17.19
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(870); SX(1023), SX(870); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(1023)+SX(370)=SX(870)+SX(870) 2.000000e+17 0.000 0.000
3275. X(1) + S(1074) ⇔ SX(1035) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] Euclidian distance = 1.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -51.92
S298 (cal/mol*K) = -36.89
G298 (kcal/mol) = -40.92
! Template reaction: Surface_Adsorption_Single ! Flux pairs: S(1074), SX(1035); X(1), SX(1035); ! Estimated using template [Adsorbate;VacantSite] for rate rule [C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Single X(1)+S(1074)=SX(1035) 8.500e-01 0.000 0.000 STICK
3276. OH*(12) + S(1075) ⇔ SX(1035) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;C=C] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -41.90
S298 (cal/mol*K) = -29.04
G298 (kcal/mol) = -33.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: OH*(12), SX(1035); S(1075), SX(1035); ! Estimated using an average for rate rule [Adsorbate1;C=C] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+S(1075)=SX(1035) 5.000e-02 0.000 17.462 STICK
3277. CH3X(35) + S(491) ⇔ SX(1035) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;C=C] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -63.65
S298 (cal/mol*K) = -32.06
G298 (kcal/mol) = -54.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH3X(35), SX(1035); S(491), SX(1035); ! Estimated using an average for rate rule [*C;C=C] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3X(35)+S(491)=SX(1035) 5.000e-02 0.000 17.462 STICK
3278. H*(10) + S(1076) ⇔ SX(1035) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -44.39
S298 (cal/mol*K) = -24.90
G298 (kcal/mol) = -36.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: H*(10), SX(1035); S(1076), SX(1035); ! Estimated using template [Adsorbate1;C=C] for rate rule [*H;C=C] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+S(1076)=SX(1035) 5.000e-02 0.000 17.462 STICK
3279. SX(1035) ⇔ SX(1077) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+9.2+10.3+10.8
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 3.15
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = 5.79
! Template reaction: Surface_Migration ! Flux pairs: SX(1035), SX(1077); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! family: Surface_Migration SX(1035)=SX(1077) 2.500000e+12 0.000 14.465
3280. SX(1035) ⇔ SX(1078) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+9.2+10.3+10.8
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = -15.95
S298 (cal/mol*K) = -14.73
G298 (kcal/mol) = -11.56
! Template reaction: Surface_Migration ! Flux pairs: SX(1035), SX(1078); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! family: Surface_Migration SX(1035)=SX(1078) 2.500000e+12 0.000 14.465
3281. SX(1035) ⇔ SX(1079) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+9.2+10.3+10.8
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = -15.16
S298 (cal/mol*K) = -15.71
G298 (kcal/mol) = -10.48
! Template reaction: Surface_Migration ! Flux pairs: SX(1035), SX(1079); ! Estimated using an average for rate rule [*C] ! Euclidian distance = 0 ! family: Surface_Migration SX(1035)=SX(1079) 2.500000e+12 0.000 14.465
3282. OH*(12) + SX(1080) ⇔ X(1) + SX(1035) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C;Adsorbate1] for rate rule [C=C;HO*] Euclidian distance = 2.8284271247461903 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -39.50
S298 (cal/mol*K) = -22.12
G298 (kcal/mol) = -32.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(1080), SX(1035); OH*(12), SX(1035); ! Estimated using template [C;Adsorbate1] for rate rule [C=C;HO*] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Addition_Single_vdW OH*(12)+SX(1080)=X(1)+SX(1035) 3.125000e+24 -0.475 28.011
3283. CH3X(35) + SX(494) ⇔ X(1) + SX(1035) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C;Adsorbate1] for rate rule [C=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -51.10
S298 (cal/mol*K) = 1.08
G298 (kcal/mol) = -51.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(494), SX(1035); CH3X(35), SX(1035); ! Estimated using template [C;Adsorbate1] for rate rule [C=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH3X(35)+SX(494)=X(1)+SX(1035) 3.125000e+24 -0.475 28.011
3284. H*(10) + SX(1081) ⇔ X(1) + SX(1035) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C;H*] for rate rule [C=C;H*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -41.99
S298 (cal/mol*K) = -17.98
G298 (kcal/mol) = -36.63
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(1081), SX(1035); H*(10), SX(1035); ! Estimated using template [C;H*] for rate rule [C=C;H*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW H*(10)+SX(1081)=X(1)+SX(1035) 3.125000e+24 -0.475 28.011
3285. X(1) + SX(1035) ⇔ SX(1051) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+14.2+15.3+15.9
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(58.9774,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate Ea raised from 58.5 to 59.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.98
S298 (cal/mol*K) = -9.03
G298 (kcal/mol) = 16.67
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), SX(1051); SX(1035), SX(1051); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate ! Ea raised from 58.5 to 59.0 kJ/mol to match endothermicity of reaction. X(1)+SX(1035)=SX(1051) 4.270000e+19 0.549 14.096
3286. CO2(4) + SX(1035) ⇔ SX(1082) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(141.598,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 138.8 to 141.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.19
S298 (cal/mol*K) = -29.20
G298 (kcal/mol) = 41.89
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(1082); SX(1035), SX(1082); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 138.8 to 141.6 kJ/mol to match endothermicity of reaction. CO2(4)+SX(1035)=SX(1082) 1.000e-01 0.000 33.843 STICK
3287. CO2(4) + SX(1035) ⇔ SX(1083) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(152.119,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 147.7 to 152.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.30
S298 (cal/mol*K) = -25.33
G298 (kcal/mol) = 42.85
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(1083); SX(1035), SX(1083); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 147.7 to 152.1 kJ/mol to match endothermicity of reaction. CO2(4)+SX(1035)=SX(1083) 1.000e-01 0.000 36.357 STICK
3288. CH2O(6) + SX(1035) ⇔ SX(1084) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 3.79
S298 (cal/mol*K) = -39.82
G298 (kcal/mol) = 15.65
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(1084); SX(1035), SX(1084); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(1035)=SX(1084) 5.000e-02 0.000 17.462 STICK
3289. CH2O(6) + SX(1035) ⇔ SX(1085) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -22.34
S298 (cal/mol*K) = -43.03
G298 (kcal/mol) = -9.52
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(1085); SX(1035), SX(1085); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(1035)=SX(1085) 5.000e-02 0.000 17.462 STICK
3290. HCOOH(7) + SX(1035) ⇔ SX(1086) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.27
S298 (cal/mol*K) = -28.69
G298 (kcal/mol) = 22.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(1086); SX(1035), SX(1086); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(1035)=SX(1086) 5.000e-02 0.000 17.462 STICK
3291. HCOOH(7) + SX(1035) ⇔ SX(1087) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 11.88
S298 (cal/mol*K) = -32.97
G298 (kcal/mol) = 21.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(1087); SX(1035), SX(1087); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(1035)=SX(1087) 5.000e-02 0.000 17.462 STICK
3292. HCOOCH3(9) + SX(1035) ⇔ SX(1088) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.08
S298 (cal/mol*K) = -30.68
G298 (kcal/mol) = 24.22
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(1088); SX(1035), SX(1088); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOCH3(9)+SX(1035)=SX(1088) 5.000e-02 0.000 17.462 STICK
3293. HCOOCH3(9) + SX(1035) ⇔ SX(1089) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 12.69
S298 (cal/mol*K) = -34.95
G298 (kcal/mol) = 23.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(1089); SX(1035), SX(1089); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOCH3(9)+SX(1035)=SX(1089) 5.000e-02 0.000 17.462 STICK
3294. CO*(14) + SX(370) ⇔ H*(10) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+12.0+14.7+16.0
SurfaceArrhenius(A=(4.78261e+20,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.59
S298 (cal/mol*K) = 2.18
G298 (kcal/mol) = 8.94
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(1035); CO*(14), H*(10); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(370)=H*(10)+SX(1035) 4.782614e+24 -0.188 37.177
3295. X(1) + X(1) + S(1037) ⇔ H*(10) + SX(1035) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -16.20
S298 (cal/mol*K) = -33.88
G298 (kcal/mol) = -6.10
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1037), SX(1035); X(1), H*(10); X(1), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1037)=H*(10)+SX(1035) 7.500e-03 0.000 1.195 STICK
3296. H*(10) + SX(1035) ⇔ X(1) + SX(1090) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.7+5.4+9.4+11.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(231.849,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 55.41
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = 56.83
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(1090); SX(1035), SX(1090); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;H-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta H*(10)+SX(1035)=X(1)+SX(1090) 3.048000e+21 0.000 55.413
3297. X(1) + SX(1039) ⇔ H*(10) + SX(1035) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.0+13.9+14.9+15.4
SurfaceArrhenius(A=(3.85e+20,'cm^2/(mol*s)'), n=0.087, Ea=(55.8,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 12 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -5.11
S298 (cal/mol*K) = -5.05
G298 (kcal/mol) = -3.60
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1039), H*(10); SX(1039), SX(1035); ! From training reaction 12 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_vdW X(1)+SX(1039)=H*(10)+SX(1035) 3.850000e+20 0.087 13.337
3298. H2O*(13) + SX(1080) ⇔ H*(10) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -20.87
S298 (cal/mol*K) = -34.92
G298 (kcal/mol) = -10.46
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1080), SX(1035); H2O*(13), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+SX(1080)=H*(10)+SX(1035) 2.000000e+17 0.000 0.000
3299. CH4X(66) + SX(494) ⇔ H*(10) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -32.54
S298 (cal/mol*K) = -21.65
G298 (kcal/mol) = -26.09
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(1035); CH4X(66), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH4X(66)+SX(494)=H*(10)+SX(1035) 4.000000e+17 0.000 0.000
3300. H2X(53) + SX(1081) ⇔ H*(10) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;H-H] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -45.04
S298 (cal/mol*K) = -39.31
G298 (kcal/mol) = -33.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1081), SX(1035); H2X(53), H*(10); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;H-H] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2X(53)+SX(1081)=H*(10)+SX(1035) 2.000000e+17 0.000 0.000
3301. O*(11) + SX(1035) ⇔ CO*(14) + SX(246) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -4.17
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = -4.78
! Template reaction: Surface_Abstraction ! Flux pairs: SX(1035), CO*(14); O*(11), SX(246); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(1035)=CO*(14)+SX(246) 5.296934e+21 -0.037 14.364
3302. HO2X(187) + SX(1080) ⇔ O*(11) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -89.59
S298 (cal/mol*K) = -28.44
G298 (kcal/mol) = -81.12
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1080), SX(1035); HO2X(187), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HO2X(187)+SX(1080)=O*(11)+SX(1035) 1.845000e+20 0.000 0.000
3303. CH3O*(21) + SX(494) ⇔ O*(11) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -50.23
S298 (cal/mol*K) = 1.99
G298 (kcal/mol) = -50.83
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(494), SX(1035); CH3O*(21), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH3O*(21)+SX(494)=O*(11)+SX(1035) 1.845000e+20 0.000 0.000
3304. OH*(12) + SX(1081) ⇔ O*(11) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -45.41
S298 (cal/mol*K) = -22.39
G298 (kcal/mol) = -38.74
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1081), SX(1035); OH*(12), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW OH*(12)+SX(1081)=O*(11)+SX(1035) 1.845000e+20 0.000 0.000
3305. X(1) + SX(1025) ⇔ O*(11) + SX(1035) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C=O;VacantSite] Euclidian distance = 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 3.78
S298 (cal/mol*K) = -2.80
G298 (kcal/mol) = 4.61
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1025), SX(1035); SX(1025), O*(11); ! Estimated using template [O;VacantSite] for rate rule [O-C=O;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Dissociation X(1)+SX(1025)=O*(11)+SX(1035) 2.250000e+20 0.188 7.075
3306. CO*(14) + SX(1034) ⇔ OH*(12) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.36
S298 (cal/mol*K) = -21.27
G298 (kcal/mol) = 16.69
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1034), SX(1035); CO*(14), OH*(12); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(1034)=OH*(12)+SX(1035) 8.140000e+24 -0.274 52.199
3307. O*(11) + SX(1039) ⇔ OH*(12) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 21 used for C-R;*=O Exact match found for rate rule [C-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.69
S298 (cal/mol*K) = -0.63
G298 (kcal/mol) = -1.50
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1039), SX(1035); O*(11), OH*(12); ! From training reaction 21 used for C-R;*=O ! Exact match found for rate rule [C-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(1039)=OH*(12)+SX(1035) 1.405000e+24 -0.101 22.156
3308. X(1) + X(1) + S(1042) ⇔ OH*(12) + SX(1035) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(31.6237,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 7.56
S298 (cal/mol*K) = -31.72
G298 (kcal/mol) = 17.01
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1042), SX(1035); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1042)=OH*(12)+SX(1035) 7.500e-03 0.000 7.558 STICK
3309. OH*(12) + SX(1035) ⇔ X(1) + SX(1091) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.4-3.5+3.5+7.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(401.25,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 400.2 to 401.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.66
S298 (cal/mol*K) = -9.04
G298 (kcal/mol) = 98.35
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(1091); SX(1035), SX(1091); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 400.2 to 401.3 kJ/mol to match endothermicity of reaction. OH*(12)+SX(1035)=X(1)+SX(1091) 3.048000e+21 0.000 95.901
3310. X(1) + SX(1044) ⇔ OH*(12) + SX(1035) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+13.8+15.2+15.8
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(78.0243,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 18.65
S298 (cal/mol*K) = -2.89
G298 (kcal/mol) = 19.51
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1044), SX(1035); SX(1044), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1044)=OH*(12)+SX(1035) 5.420154e+21 0.043 18.648
3311. H2O2X(191) + SX(1080) ⇔ OH*(12) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;HO-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -75.61
S298 (cal/mol*K) = -32.75
G298 (kcal/mol) = -65.85
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1080), SX(1035); H2O2X(191), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;HO-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O2X(191)+SX(1080)=OH*(12)+SX(1035) 2.000000e+17 0.000 0.000
3312. CH3OH*(23) + SX(494) ⇔ OH*(12) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-C-3R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -33.04
S298 (cal/mol*K) = -4.64
G298 (kcal/mol) = -31.65
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(1035); CH3OH*(23), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-C-3R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW CH3OH*(23)+SX(494)=OH*(12)+SX(1035) 1.000000e+17 0.000 0.000
3313. H2O*(13) + SX(1081) ⇔ OH*(12) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -23.36
S298 (cal/mol*K) = -30.78
G298 (kcal/mol) = -14.19
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1081), SX(1035); H2O*(13), OH*(12); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+SX(1081)=OH*(12)+SX(1035) 2.000000e+17 0.000 0.000
3314. OH*(12) + SX(1039) ⇔ H2O*(13) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -49.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -23.74
S298 (cal/mol*K) = 7.76
G298 (kcal/mol) = -26.05
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1039), SX(1035); OH*(12), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O-H] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -49.7 to 0.0 kJ/mol. OH*(12)+SX(1039)=H2O*(13)+SX(1035) 1.000000e+17 0.000 0.000
3315. H*(10) + SX(1044) ⇔ H2O*(13) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0.0442358,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = 0.02
S298 (cal/mol*K) = 9.92
G298 (kcal/mol) = -2.93
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1044), SX(1035); H*(10), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW H*(10)+SX(1044)=H2O*(13)+SX(1035) 1.000000e+17 0.000 0.011
3316. COOH*(18) + SX(1080) ⇔ CO*(14) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -34.18
S298 (cal/mol*K) = -28.19
G298 (kcal/mol) = -25.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1080), SX(1035); COOH*(18), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+SX(1080)=CO*(14)+SX(1035) 1.845000e+20 0.000 0.000
3317. SX(494) + SX(211) ⇔ CO*(14) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -39.42
S298 (cal/mol*K) = -2.75
G298 (kcal/mol) = -38.60
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(494), SX(1035); SX(211), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(494)+SX(211)=CO*(14)+SX(1035) 1.845000e+20 0.000 0.000
3318. HCO*(16) + SX(1081) ⇔ CO*(14) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -46.25
S298 (cal/mol*K) = -24.53
G298 (kcal/mol) = -38.94
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1081), SX(1035); HCO*(16), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW HCO*(16)+SX(1081)=CO*(14)+SX(1035) 1.845000e+20 0.000 0.000
3319. X(1) + SX(1092) ⇔ CO*(14) + SX(1035) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.74
S298 (cal/mol*K) = -3.41
G298 (kcal/mol) = -17.73
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1092), SX(1035); SX(1092), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1092)=CO*(14)+SX(1035) 7.359755e+22 -0.106 6.489
3320. CO*(14) + SX(1035) ⇔ X(1) + SX(1093) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -45.5-14.0-3.5+1.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(602.713,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 602.1 to 602.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 143.90
S298 (cal/mol*K) = -24.00
G298 (kcal/mol) = 151.05
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(1035), SX(1093); CO*(14), SX(1093); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 602.1 to 602.7 kJ/mol to match endothermicity of reaction. CO*(14)+SX(1035)=X(1)+SX(1093) 3.048000e+21 0.000 144.052
3321. CO2*(15) + SX(1035) ⇔ X(1) + SX(1082) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+12.3+14.6+15.7
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(134.511,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 32.15
S298 (cal/mol*K) = -6.00
G298 (kcal/mol) = 33.94
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(1035), SX(1082); CO2*(15), SX(1082); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(1035)=X(1)+SX(1082) 6.250000e+24 -0.475 32.149
3322. CO2*(15) + SX(1035) ⇔ X(1) + SX(1083) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+11.8+14.2+15.4
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(144.862,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 143.4 to 144.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.27
S298 (cal/mol*K) = -2.13
G298 (kcal/mol) = 34.90
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(1035), SX(1083); CO2*(15), SX(1083); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 143.4 to 144.9 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(1035)=X(1)+SX(1083) 6.250000e+24 -0.475 34.623
3323. CO2*(15) + SX(1035) ⇔ CO*(14) + SX(1025) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+14.2+15.0+15.4
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(45.6851,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 2.94
S298 (cal/mol*K) = -12.52
G298 (kcal/mol) = 6.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1035), SX(1025); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(1035)=CO*(14)+SX(1025) 3.690000e+20 0.000 10.919
3324. CO2*(15) + SX(1035) ⇔ CO*(14) + SX(1026) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.1+13.6+14.3
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(85.9103,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 20.53
S298 (cal/mol*K) = -12.67
G298 (kcal/mol) = 24.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1035), SX(1026); CO2*(15), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(1035)=CO*(14)+SX(1026) 3.690000e+20 0.000 20.533
3325. CO*(14) + SX(1039) ⇔ HCO*(16) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.85
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -1.30
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1039), SX(1035); CO*(14), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(1039)=HCO*(16)+SX(1035) 1.405000e+24 -0.101 22.156 DUPLICATE
3326. CO*(14) + SX(1039) ⇔ HCO*(16) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.85
S298 (cal/mol*K) = 1.51
G298 (kcal/mol) = -1.30
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1039), SX(1035); CO*(14), HCO*(16); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(1039)=HCO*(16)+SX(1035) 1.405000e+24 -0.101 22.156 DUPLICATE
3327. X(1) + X(1) + S(1059) ⇔ HCO*(16) + SX(1035) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -30.68
S298 (cal/mol*K) = -30.73
G298 (kcal/mol) = -21.52
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1059), SX(1035); X(1), HCO*(16); X(1), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1059)=HCO*(16)+SX(1035) 1.500e-02 0.000 1.195 STICK
3328. HCO*(16) + SX(1035) ⇔ X(1) + SX(1094) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+5.5+9.5+11.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(229.842,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 228.2 to 229.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.55
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = 56.47
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(1035), SX(1094); HCO*(16), SX(1094); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 228.2 to 229.8 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(1035)=X(1)+SX(1094) 3.048000e+21 0.000 54.934
3329. HCO*(16) + SX(1035) ⇔ X(1) + SX(1095) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.3+4.6+8.9+11.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(247.212,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 247.1 to 247.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.05
S298 (cal/mol*K) = -9.91
G298 (kcal/mol) = 62.00
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(1095); SX(1035), SX(1095); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 247.1 to 247.2 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(1035)=X(1)+SX(1095) 3.048000e+21 0.000 59.085
3330. X(1) + SX(1061) ⇔ HCO*(16) + SX(1035) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -19.59
S298 (cal/mol*K) = -1.90
G298 (kcal/mol) = -19.03
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1061), SX(1035); SX(1061), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1061)=HCO*(16)+SX(1035) 5.420154e+21 0.043 16.108
3331. HCOOH*(19) + SX(1080) ⇔ HCO*(16) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -20.04
S298 (cal/mol*K) = -22.94
G298 (kcal/mol) = -13.20
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1080), SX(1035); HCOOH*(19), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+SX(1080)=HCO*(16)+SX(1035) 1.000000e+17 0.000 0.000
3332. SX(494) + SX(225) ⇔ HCO*(16) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-C] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -49.88
S298 (cal/mol*K) = -24.39
G298 (kcal/mol) = -42.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(1035); SX(225), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-C] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(494)+SX(225)=HCO*(16)+SX(1035) 1.000000e+17 0.000 0.000
3333. CH2O*(20) + SX(1081) ⇔ HCO*(16) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -47.45
S298 (cal/mol*K) = -32.92
G298 (kcal/mol) = -37.64
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1081), SX(1035); CH2O*(20), HCO*(16); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(1081)=HCO*(16)+SX(1035) 2.000000e+17 0.000 0.000
3334. CO*(14) + SX(1041) ⇔ HCOO*(17) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.32
S298 (cal/mol*K) = -27.69
G298 (kcal/mol) = 1.93
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1041), SX(1035); CO*(14), HCOO*(17); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+SX(1041)=HCOO*(17)+SX(1035) 4.070000e+24 -0.274 52.199
3335. O*(11) + SX(1061) ⇔ HCOO*(17) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.22
S298 (cal/mol*K) = -7.69
G298 (kcal/mol) = -26.93
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1061), SX(1035); O*(11), HCOO*(17); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(1061)=HCOO*(17)+SX(1035) 1.405000e+24 -0.101 22.156
3336. X(1) + X(1) + S(1096) ⇔ HCOO*(17) + SX(1035) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -22.46
S298 (cal/mol*K) = -45.15
G298 (kcal/mol) = -9.00
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1096), SX(1035); X(1), HCOO*(17); X(1), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1096)=HCOO*(17)+SX(1035) 7.500e-03 0.000 1.195 STICK
3337. HCOO*(17) + SX(1035) ⇔ X(1) + SX(1097) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.5-3.0+3.8+7.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(392.225,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 390.6 to 392.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.36
S298 (cal/mol*K) = -3.68
G298 (kcal/mol) = 94.46
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(1097); SX(1035), SX(1097); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 390.6 to 392.2 kJ/mol to match endothermicity of reaction. HCOO*(17)+SX(1035)=X(1)+SX(1097) 3.048000e+21 0.000 93.744
3338. X(1) + SX(1098) ⇔ HCOO*(17) + SX(1035) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -11.37
S298 (cal/mol*K) = -16.32
G298 (kcal/mol) = -6.50
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1098), SX(1035); SX(1098), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1098)=HCOO*(17)+SX(1035) 5.420154e+21 0.043 16.108
3339. CO2*(15) + SX(1039) ⇔ HCOO*(17) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -3.76
S298 (cal/mol*K) = -19.60
G298 (kcal/mol) = 2.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1039), SX(1035); CO2*(15), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(1039)=HCOO*(17)+SX(1035) 2.000000e+17 0.000 0.000
3340. SX(195) + SX(1080) ⇔ HCOO*(17) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-O] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -93.76
S298 (cal/mol*K) = -33.10
G298 (kcal/mol) = -83.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1080), SX(1035); SX(195), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-O] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(195)+SX(1080)=HCOO*(17)+SX(1035) 1.000000e+17 0.000 0.000
3341. SX(494) + SX(62) ⇔ HCOO*(17) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-C-3R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -47.52
S298 (cal/mol*K) = -10.95
G298 (kcal/mol) = -44.26
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(62), SX(1035); SX(494), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-C-3R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW SX(494)+SX(62)=HCOO*(17)+SX(1035) 1.000000e+17 0.000 0.000
3342. HCOOH*(19) + SX(1081) ⇔ HCOO*(17) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -35.57
S298 (cal/mol*K) = -29.00
G298 (kcal/mol) = -26.93
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1081), SX(1035); HCOOH*(19), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+SX(1081)=HCOO*(17)+SX(1035) 1.000000e+17 0.000 0.000
3343. CO*(14) + SX(1044) ⇔ COOH*(18) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.33
S298 (cal/mol*K) = 3.18
G298 (kcal/mol) = 12.38
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1044), SX(1035); CO*(14), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(1044)=COOH*(18)+SX(1035) 1.405000e+24 -0.101 22.156 DUPLICATE
3344. CO*(14) + SX(1044) ⇔ COOH*(18) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 13.33
S298 (cal/mol*K) = 3.18
G298 (kcal/mol) = 12.38
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1044), SX(1035); CO*(14), COOH*(18); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+SX(1044)=COOH*(18)+SX(1035) 1.405000e+24 -0.101 22.156 DUPLICATE
3345. X(1) + X(1) + S(1099) ⇔ COOH*(18) + SX(1035) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -18.23
S298 (cal/mol*K) = -29.25
G298 (kcal/mol) = -9.51
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1099), SX(1035); X(1), COOH*(18); X(1), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1099)=COOH*(18)+SX(1035) 1.500e-02 0.000 1.195 STICK
3346. COOH*(18) + SX(1035) ⇔ X(1) + SX(1100) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.4+8.0+11.2+12.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(180.956,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 41.23
S298 (cal/mol*K) = -12.80
G298 (kcal/mol) = 45.04
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(1035), SX(1100); COOH*(18), SX(1100); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+SX(1035)=X(1)+SX(1100) 3.048000e+21 0.000 43.249
3347. COOH*(18) + SX(1035) ⇔ X(1) + SX(1101) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+6.2+9.9+11.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(216.728,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 51.80
S298 (cal/mol*K) = -11.45
G298 (kcal/mol) = 55.21
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(1101); SX(1035), SX(1101); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta COOH*(18)+SX(1035)=X(1)+SX(1101) 3.048000e+21 0.000 51.799
3348. X(1) + SX(1102) ⇔ COOH*(18) + SX(1035) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -7.14
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = -7.01
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1102), SX(1035); SX(1102), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1102)=COOH*(18)+SX(1035) 5.420154e+21 0.043 16.108
3349. CO2*(15) + SX(1039) ⇔ COOH*(18) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.29
S298 (cal/mol*K) = -9.88
G298 (kcal/mol) = 2.65
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1039), SX(1035); CO2*(15), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;C-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+SX(1039)=COOH*(18)+SX(1035) 2.000000e+17 0.000 0.000
3350. SX(198) + SX(1080) ⇔ COOH*(18) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -13.13
S298 (cal/mol*K) = -20.08
G298 (kcal/mol) = -7.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1080), SX(1035); SX(198), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(198)+SX(1080)=COOH*(18)+SX(1035) 2.000000e+17 0.000 0.000
3351. SX(494) + SX(238) ⇔ COOH*(18) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-C] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -35.08
S298 (cal/mol*K) = -22.37
G298 (kcal/mol) = -28.42
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(238), SX(1035); SX(494), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-C] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(494)+SX(238)=COOH*(18)+SX(1035) 1.000000e+17 0.000 0.000
3352. HCOOH*(19) + SX(1081) ⇔ COOH*(18) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -32.11
S298 (cal/mol*K) = -19.29
G298 (kcal/mol) = -26.36
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1081), SX(1035); HCOOH*(19), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW HCOOH*(19)+SX(1081)=COOH*(18)+SX(1035) 1.000000e+17 0.000 0.000
3353. OH*(12) + SX(1061) ⇔ HCOOH*(19) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -81.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -39.06
S298 (cal/mol*K) = -1.08
G298 (kcal/mol) = -38.73
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1061), SX(1035); OH*(12), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -81.7 to 0.0 kJ/mol. OH*(12)+SX(1061)=HCOOH*(19)+SX(1035) 1.000000e+17 0.000 0.000
3354. HCOO*(17) + SX(1039) ⇔ HCOOH*(19) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW Ea raised from -24.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.52
S298 (cal/mol*K) = 5.98
G298 (kcal/mol) = -13.31
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1039), SX(1035); HCOO*(17), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -24.1 to 0.0 kJ/mol. HCOO*(17)+SX(1039)=HCOOH*(19)+SX(1035) 1.000000e+17 0.000 0.000
3355. HCO*(16) + SX(1044) ⇔ HCOOH*(19) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -1.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.81
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = -0.20
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1044), SX(1035); HCO*(16), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.7 to 0.0 kJ/mol. HCO*(16)+SX(1044)=HCOOH*(19)+SX(1035) 1.000000e+17 0.000 0.000
3356. COOH*(18) + SX(1039) ⇔ HCOOH*(19) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -31.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.99
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -13.88
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1039), SX(1035); COOH*(18), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -31.4 to 0.0 kJ/mol. COOH*(18)+SX(1039)=HCOOH*(19)+SX(1035) 1.000000e+17 0.000 0.000
3357. H*(10) + SX(1102) ⇔ HCOOH*(19) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -35.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.02
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = -17.28
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1102), SX(1035); H*(10), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -35.6 to 0.0 kJ/mol. H*(10)+SX(1102)=HCOOH*(19)+SX(1035) 1.000000e+17 0.000 0.000
3358. H*(10) + SX(1098) ⇔ HCOOH*(19) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -37.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.78
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -16.21
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1098), SX(1035); H*(10), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -37.2 to 0.0 kJ/mol. H*(10)+SX(1098)=HCOOH*(19)+SX(1035) 1.000000e+17 0.000 0.000
3359. HCOOH*(19) + SX(1035) ⇔ X(1) + SX(1086) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 26.82
S298 (cal/mol*K) = 4.45
G298 (kcal/mol) = 25.49
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(1035), SX(1086); HCOOH*(19), SX(1086); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOOH*(19)+SX(1035)=X(1)+SX(1086) 3.125000e+24 -0.475 28.011
3360. HCOOH*(19) + SX(1035) ⇔ X(1) + SX(1087) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 24.43
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = 24.37
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(1035), SX(1087); HCOOH*(19), SX(1087); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW HCOOH*(19)+SX(1035)=X(1)+SX(1087) 3.125000e+24 -0.475 28.011
3361. HCOOH*(19) + SX(1035) ⇔ CO*(14) + SX(1029) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.1+13.2+14.2+14.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(59.2046,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.63
S298 (cal/mol*K) = -2.15
G298 (kcal/mol) = 11.27
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1035), SX(1029); HCOOH*(19), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(1035)=CO*(14)+SX(1029) 1.845000e+20 0.000 14.150
3362. HCOOH*(19) + SX(1035) ⇔ CO*(14) + SX(1030) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+10.8+12.6+13.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(104.14,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 24.89
S298 (cal/mol*K) = -3.68
G298 (kcal/mol) = 25.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1035), SX(1030); HCOOH*(19), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(1035)=CO*(14)+SX(1030) 1.845000e+20 0.000 24.890
3363. HCO*(16) + SX(1039) ⇔ CH2O*(20) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.9+12.9+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(1.03536,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from 0.7 to 1.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.35
S298 (cal/mol*K) = 9.89
G298 (kcal/mol) = -2.60
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1039), SX(1035); HCO*(16), CH2O*(20); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 0.7 to 1.0 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(1039)=CH2O*(20)+SX(1035) 1.000000e+17 0.000 0.247
3364. H*(10) + SX(1061) ⇔ CH2O*(20) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -29.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.14
S298 (cal/mol*K) = 13.04
G298 (kcal/mol) = -18.02
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1061), SX(1035); H*(10), CH2O*(20); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -29.6 to 0.0 kJ/mol. H*(10)+SX(1061)=CH2O*(20)+SX(1035) 1.000000e+17 0.000 0.000
3365. CH2O*(20) + SX(1035) ⇔ X(1) + SX(1084) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 16.28
S298 (cal/mol*K) = -20.36
G298 (kcal/mol) = 22.34
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(1035), SX(1084); CH2O*(20), SX(1084); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(1035)=X(1)+SX(1084) 3.125000e+24 -0.475 28.011
3366. CH2O*(20) + SX(1035) ⇔ X(1) + SX(1085) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -9.85
S298 (cal/mol*K) = -23.57
G298 (kcal/mol) = -2.83
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(1035), SX(1085); CH2O*(20), SX(1085); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(1035)=X(1)+SX(1085) 3.125000e+24 -0.475 28.011
3367. CH2O*(20) + SX(1035) ⇔ CO*(14) + SX(1027) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+14.5+15.1+15.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(34.5927,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -3.38
S298 (cal/mol*K) = -25.50
G298 (kcal/mol) = 4.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1035), SX(1027); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(1035)=CO*(14)+SX(1027) 1.845000e+20 0.000 8.268
3368. CH2O*(20) + SX(1035) ⇔ CO*(14) + SX(1028) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.4+15.3+15.6+15.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(17.9108,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -12.87
S298 (cal/mol*K) = -26.47
G298 (kcal/mol) = -4.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1035), SX(1028); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(1035)=CO*(14)+SX(1028) 1.845000e+20 0.000 4.281
3369. CO*(14) + SX(1047) ⇔ CH3O*(21) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.57
S298 (cal/mol*K) = -0.77
G298 (kcal/mol) = 12.80
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1047), SX(1035); CO*(14), CH3O*(21); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+SX(1047)=CH3O*(21)+SX(1035) 4.070000e+24 -0.274 52.199
3370. O*(11) + SX(1069) ⇔ CH3O*(21) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.86
S298 (cal/mol*K) = -1.39
G298 (kcal/mol) = 10.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1069), SX(1035); O*(11), CH3O*(21); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(1069)=CH3O*(21)+SX(1035) 1.405000e+24 -0.101 22.156
3371. X(1) + X(1) + S(1103) ⇔ CH3O*(21) + SX(1035) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(8.13546,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 1.94
S298 (cal/mol*K) = -33.45
G298 (kcal/mol) = 11.91
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1103), SX(1035); X(1), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1103)=CH3O*(21)+SX(1035) 7.500e-03 0.000 1.944 STICK
3372. CH3O*(21) + SX(1035) ⇔ X(1) + SX(1104) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.0-3.8+3.3+6.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(406.842,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 406.3 to 406.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.12
S298 (cal/mol*K) = -7.57
G298 (kcal/mol) = 99.37
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(21), SX(1104); SX(1035), SX(1104); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 406.3 to 406.8 kJ/mol to match endothermicity of reaction. CH3O*(21)+SX(1035)=X(1)+SX(1104) 3.048000e+21 0.000 97.238
3373. X(1) + SX(1066) ⇔ CH3O*(21) + SX(1035) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 13.03
S298 (cal/mol*K) = -4.62
G298 (kcal/mol) = 14.41
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1066), SX(1035); SX(1066), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1066)=CH3O*(21)+SX(1035) 5.420154e+21 0.043 16.108
3374. CH2O*(20) + SX(1039) ⇔ CH3O*(21) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -6.42
S298 (cal/mol*K) = -22.62
G298 (kcal/mol) = 0.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1039), SX(1035); CH2O*(20), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(1039)=CH3O*(21)+SX(1035) 1.000000e+17 0.000 0.000
3375. SX(200) + SX(1080) ⇔ CH3O*(21) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-O] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -90.85
S298 (cal/mol*K) = -53.18
G298 (kcal/mol) = -75.00
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1080), SX(1035); SX(200), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-O] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(200)+SX(1080)=CH3O*(21)+SX(1035) 1.000000e+17 0.000 0.000
3376. SX(494) + DMEX(253) ⇔ CH3O*(21) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-C-3R] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -37.77
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -36.60
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(1035); DMEX(253), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-C-3R] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(494)+DMEX(253)=CH3O*(21)+SX(1035) 2.000000e+17 0.000 0.000
3377. CH3OH*(23) + SX(1081) ⇔ CH3O*(21) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -28.21
S298 (cal/mol*K) = -29.02
G298 (kcal/mol) = -19.56
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1081), SX(1035); CH3OH*(23), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH3OH*(23)+SX(1081)=CH3O*(21)+SX(1035) 1.000000e+17 0.000 0.000
3378. CO*(14) + SX(1050) ⇔ CH3O2*(22) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.45
S298 (cal/mol*K) = -14.34
G298 (kcal/mol) = 4.72
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1050), SX(1035); CO*(14), CH3O2*(22); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+SX(1050)=CH3O2*(22)+SX(1035) 4.070000e+24 -0.274 52.199
3379. O*(11) + SX(1058) ⇔ CH3O2*(22) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -4.98
S298 (cal/mol*K) = 3.68
G298 (kcal/mol) = -6.07
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1058), SX(1035); O*(11), CH3O2*(22); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(1058)=CH3O2*(22)+SX(1035) 1.405000e+24 -0.101 22.156
3380. X(1) + X(1) + S(1105) ⇔ CH3O2*(22) + SX(1035) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.49
S298 (cal/mol*K) = -25.11
G298 (kcal/mol) = 6.00
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1105), SX(1035); X(1), CH3O2*(22); X(1), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1105)=CH3O2*(22)+SX(1035) 7.500e-03 0.000 1.195 STICK
3381. CH3O2*(22) + SX(1035) ⇔ X(1) + SX(1106) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-4.7+2.7+6.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(424.063,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 420.7 to 424.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 100.55
S298 (cal/mol*K) = -15.91
G298 (kcal/mol) = 105.29
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(22), SX(1106); SX(1035), SX(1106); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 420.7 to 424.1 kJ/mol to match endothermicity of reaction. CH3O2*(22)+SX(1035)=X(1)+SX(1106) 3.048000e+21 0.000 101.353
3382. X(1) + SX(1107) ⇔ CH3O2*(22) + SX(1035) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 9.60
S298 (cal/mol*K) = 3.72
G298 (kcal/mol) = 8.49
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1107), SX(1035); SX(1107), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1107)=CH3O2*(22)+SX(1035) 5.420154e+21 0.043 16.108
3383. CH2O*(20) + SX(1044) ⇔ CH3O2*(22) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+11.5+12.0+12.2
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(29.0959,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 29.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.83
S298 (cal/mol*K) = -13.85
G298 (kcal/mol) = 11.96
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1044), SX(1035); CH2O*(20), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-OH] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 29.1 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(1044)=CH3O2*(22)+SX(1035) 1.000000e+17 0.000 6.954
3384. HCOOH*(19) + SX(1039) ⇔ CH3O2*(22) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.2+11.1+11.7+12.1
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(36.0962,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 36.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.99
S298 (cal/mol*K) = -1.89
G298 (kcal/mol) = 9.56
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1039), SX(1035); HCOOH*(19), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 36.1 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(1039)=CH3O2*(22)+SX(1035) 1.000000e+17 0.000 8.627
3385. SX(202) + SX(1080) ⇔ CH3O2*(22) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-O] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -95.03
S298 (cal/mol*K) = -48.61
G298 (kcal/mol) = -80.54
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1080), SX(1035); SX(202), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-O] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(202)+SX(1080)=CH3O2*(22)+SX(1035) 1.000000e+17 0.000 0.000
3386. SX(494) + SX(256) ⇔ CH3O2*(22) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-C-3R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -41.04
S298 (cal/mol*K) = 2.64
G298 (kcal/mol) = -41.83
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(256), SX(1035); SX(494), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-C-3R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW SX(494)+SX(256)=CH3O2*(22)+SX(1035) 1.000000e+17 0.000 0.000
3387. SX(184) + SX(1081) ⇔ CH3O2*(22) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -41.00
S298 (cal/mol*K) = -42.78
G298 (kcal/mol) = -28.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1081), SX(1035); SX(184), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(184)+SX(1081)=CH3O2*(22)+SX(1035) 2.000000e+17 0.000 0.000
3388. OH*(12) + SX(1069) ⇔ CH3OH*(23) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -15.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.34
S298 (cal/mol*K) = 5.24
G298 (kcal/mol) = -8.90
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1069), SX(1035); OH*(12), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -15.4 to 0.0 kJ/mol. OH*(12)+SX(1069)=CH3OH*(23)+SX(1035) 1.000000e+17 0.000 0.000
3389. CH3O*(21) + SX(1039) ⇔ CH3OH*(23) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW Ea raised from -39.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -18.89
S298 (cal/mol*K) = 6.00
G298 (kcal/mol) = -20.67
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1039), SX(1035); CH3O*(21), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -39.5 to 0.0 kJ/mol. CH3O*(21)+SX(1039)=CH3OH*(23)+SX(1035) 1.000000e+17 0.000 0.000
3390. CH3X(35) + SX(1044) ⇔ CH3OH*(23) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.9+12.9+12.9
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(2.41173,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from 1.2 to 2.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 0.58
S298 (cal/mol*K) = 2.83
G298 (kcal/mol) = -0.26
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1044), SX(1035); CH3X(35), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-OH;*C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 1.2 to 2.4 kJ/mol to match endothermicity of reaction. CH3X(35)+SX(1044)=CH3OH*(23)+SX(1035) 1.000000e+17 0.000 0.576
3391. CH3OX(49) + SX(1039) ⇔ CH3OH*(23) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -10.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.21
S298 (cal/mol*K) = 5.78
G298 (kcal/mol) = -6.93
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1039), SX(1035); CH3OX(49), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -10.9 to 0.0 kJ/mol. CH3OX(49)+SX(1039)=CH3OH*(23)+SX(1035) 1.000000e+17 0.000 0.000
3392. H*(10) + SX(1058) ⇔ CH3OH*(23) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -26.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -12.67
S298 (cal/mol*K) = 3.70
G298 (kcal/mol) = -13.77
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1058), SX(1035); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -26.5 to 0.0 kJ/mol. H*(10)+SX(1058)=CH3OH*(23)+SX(1035) 1.000000e+17 0.000 0.000
3393. H*(10) + SX(1066) ⇔ CH3OH*(23) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -1.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.74
S298 (cal/mol*K) = 6.43
G298 (kcal/mol) = -2.66
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1066), SX(1035); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.6 to 0.0 kJ/mol. H*(10)+SX(1066)=CH3OH*(23)+SX(1035) 1.000000e+17 0.000 0.000
3394. H*(10) + SX(1039) ⇔ H2X(53) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -4.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.06
S298 (cal/mol*K) = 16.28
G298 (kcal/mol) = -6.91
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1039), SX(1035); H*(10), H2X(53); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;Abstracting] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -4.3 to 0.0 kJ/mol. H*(10)+SX(1039)=H2X(53)+SX(1035) 1.000000e+17 0.000 0.000
3395. CO*(14) + SX(1051) ⇔ COXX(63) + SX(1035) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.14
S298 (cal/mol*K) = 3.62
G298 (kcal/mol) = -12.22
! Template reaction: Surface_Abstraction ! Flux pairs: CO*(14), SX(1035); SX(1051), COXX(63); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(1051)=COXX(63)+SX(1035) 1.390000e+21 0.101 4.541
3396. HOCOXX(65) + SX(1080) ⇔ COXX(63) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -40.20
S298 (cal/mol*K) = -23.86
G298 (kcal/mol) = -33.09
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1080), SX(1035); HOCOXX(65), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HOCOXX(65)+SX(1080)=COXX(63)+SX(1035) 1.845000e+20 0.000 0.000
3397. SX(494) + SX(293) ⇔ COXX(63) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -50.56
S298 (cal/mol*K) = 0.87
G298 (kcal/mol) = -50.82
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(494), SX(1035); SX(293), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(494)+SX(293)=COXX(63)+SX(1035) 1.845000e+20 0.000 0.000
3398. CHOX2(64) + SX(1081) ⇔ COXX(63) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -57.39
S298 (cal/mol*K) = -20.92
G298 (kcal/mol) = -51.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1081), SX(1035); CHOX2(64), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(64)+SX(1081)=COXX(63)+SX(1035) 1.845000e+20 0.000 0.000
3399. X(1) + SX(1108) ⇔ COXX(63) + SX(1035) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -29.88
S298 (cal/mol*K) = 0.21
G298 (kcal/mol) = -29.95
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1108), SX(1035); SX(1108), COXX(63); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1108)=COXX(63)+SX(1035) 7.359755e+22 -0.106 6.489
3400. COXX(63) + SX(1035) ⇔ X(1) + SX(1109) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.4-6.0+1.9+5.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(448.793,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 446.5 to 448.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 106.73
S298 (cal/mol*K) = 11.08
G298 (kcal/mol) = 103.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COXX(63), SX(1109); SX(1035), SX(1109); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 446.5 to 448.8 kJ/mol to match endothermicity of reaction. COXX(63)+SX(1035)=X(1)+SX(1109) 3.048000e+21 0.000 107.264
3401. CHOX2(64) + SX(1044) ⇔ SX(56) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.08
S298 (cal/mol*K) = -5.82
G298 (kcal/mol) = -50.35
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1044), SX(1035); CHOX2(64), SX(56); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(1044)=SX(56)+SX(1035) 1.405000e+24 -0.101 22.156
3402. HOCOXX(65) + SX(1039) ⇔ SX(56) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -61.14
S298 (cal/mol*K) = -6.79
G298 (kcal/mol) = -59.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1039), SX(1035); HOCOXX(65), SX(56); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(1039)=SX(56)+SX(1035) 1.405000e+24 -0.101 22.156
3403. SX(56) + SX(1035) ⇔ X(1) + SX(1110) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.5-7.0+1.1+5.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(469.223,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 112.15
S298 (cal/mol*K) = 11.33
G298 (kcal/mol) = 108.77
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(1110); SX(1035), SX(1110); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(56)+SX(1035)=X(1)+SX(1110) 3.048000e+21 0.000 112.147
3404. SX(56) + SX(1035) ⇔ X(1) + SX(1111) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.8-17.7-5.9-0.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(672.707,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 160.78
S298 (cal/mol*K) = 14.64
G298 (kcal/mol) = 156.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(56), SX(1111); SX(1035), SX(1111); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(56)+SX(1035)=X(1)+SX(1111) 3.048000e+21 0.000 160.781
3405. CHOX2(64) + SX(1035) ⇔ CO*(14) + SX(1052) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -9.62
S298 (cal/mol*K) = -5.13
G298 (kcal/mol) = -8.09
! Template reaction: Surface_Abstraction ! Flux pairs: SX(1035), CO*(14); CHOX2(64), SX(1052); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(1035)=CO*(14)+SX(1052) 1.390000e+21 0.101 4.541
3406. COXX(63) + SX(1039) ⇔ CHOX2(64) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.29
S298 (cal/mol*K) = -2.11
G298 (kcal/mol) = 10.92
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1039), SX(1035); COXX(63), CHOX2(64); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(1039)=CHOX2(64)+SX(1035) 1.405000e+24 -0.101 22.156
3407. SX(56) + SX(1080) ⇔ CHOX2(64) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+9.2+11.6+12.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(134.353,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 130.7 to 134.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.23
S298 (cal/mol*K) = -19.18
G298 (kcal/mol) = 36.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1080), SX(1035); SX(56), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 130.7 to 134.4 kJ/mol to match endothermicity of reaction. SX(56)+SX(1080)=CHOX2(64)+SX(1035) 1.845000e+20 0.000 32.111
3408. SX(494) + SX(351) ⇔ CHOX2(64) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -30.72
S298 (cal/mol*K) = 1.15
G298 (kcal/mol) = -31.06
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(494), SX(1035); SX(351), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(494)+SX(351)=CHOX2(64)+SX(1035) 1.845000e+20 0.000 0.000
3409. CH2OX2(55) + SX(1081) ⇔ CHOX2(64) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.6+16.6+16.6+16.6
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -38.79
S298 (cal/mol*K) = -21.37
G298 (kcal/mol) = -32.42
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1081), SX(1035); CH2OX2(55), CHOX2(64); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CH2OX2(55)+SX(1081)=CHOX2(64)+SX(1035) 3.690000e+20 0.000 0.000
3410. X(1) + SX(1112) ⇔ CHOX2(64) + SX(1035) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -9.12
S298 (cal/mol*K) = 1.72
G298 (kcal/mol) = -9.64
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1112), SX(1035); SX(1112), CHOX2(64); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1112)=CHOX2(64)+SX(1035) 7.359755e+22 -0.106 6.489
3411. CHOX2(64) + SX(1035) ⇔ X(1) + SX(1113) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.2-9.4-0.4+4.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(513.819,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 122.81
S298 (cal/mol*K) = 1.33
G298 (kcal/mol) = 122.41
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(64), SX(1113); SX(1035), SX(1113); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CHOX2(64)+SX(1035)=X(1)+SX(1113) 3.048000e+21 0.000 122.806
3412. CO*(14) + SX(1048) ⇔ CH3OX(49) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.75
S298 (cal/mol*K) = -1.70
G298 (kcal/mol) = 3.26
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1048), SX(1035); CO*(14), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(1048)=CH3OX(49)+SX(1035) 1.405000e+24 -0.101 22.156
3413. CH2X(36) + SX(1044) ⇔ CH3OX(49) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.81
S298 (cal/mol*K) = 0.03
G298 (kcal/mol) = -19.82
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1044), SX(1035); CH2X(36), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CH2X(36)+SX(1044)=CH3OX(49)+SX(1035) 1.405000e+24 -0.101 22.156
3414. CH2OX(57) + SX(1039) ⇔ CH3OX(49) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -32.22
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = -31.11
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1039), SX(1035); CH2OX(57), CH3OX(49); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2OX(57)+SX(1039)=CH3OX(49)+SX(1035) 1.405000e+24 -0.101 22.156
3415. X(1) + X(1) + S(1056) ⇔ CH3OX(49) + SX(1035) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -23.66
S298 (cal/mol*K) = -35.96
G298 (kcal/mol) = -12.95
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1056), SX(1035); X(1), CH3OX(49); X(1), CH3OX(49); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1056)=CH3OX(49)+SX(1035) 1.500e-02 0.000 1.195 STICK
3416. CH3OX(49) + SX(1035) ⇔ X(1) + SX(1114) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.9+2.3+7.4+9.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(290.784,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 69.50
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = 71.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(49), SX(1114); SX(1035), SX(1114); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CH3OX(49)+SX(1035)=X(1)+SX(1114) 3.048000e+21 0.000 69.499
3417. X(1) + SX(1058) ⇔ CH3OX(49) + SX(1035) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -12.57
S298 (cal/mol*K) = -7.13
G298 (kcal/mol) = -10.45
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1058), SX(1035); SX(1058), CH3OX(49); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1058)=CH3OX(49)+SX(1035) 5.420154e+21 0.043 16.108
3418. CH2O*(20) + SX(1039) ⇔ CH3OX(49) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -20.10
S298 (cal/mol*K) = -22.40
G298 (kcal/mol) = -13.43
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1039), SX(1035); CH2O*(20), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(1039)=CH3OX(49)+SX(1035) 1.000000e+17 0.000 0.000
3419. SX(184) + SX(1080) ⇔ CH3OX(49) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -42.68
S298 (cal/mol*K) = -53.32
G298 (kcal/mol) = -26.80
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1080), SX(1035); SX(184), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(184)+SX(1080)=CH3OX(49)+SX(1035) 2.000000e+17 0.000 0.000
3420. SX(494) + SX(370) ⇔ CH3OX(49) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-C] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -38.94
S298 (cal/mol*K) = -6.63
G298 (kcal/mol) = -36.97
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(1035); SX(370), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-C] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(494)+SX(370)=CH3OX(49)+SX(1035) 1.000000e+17 0.000 0.000
3421. CH3OH*(23) + SX(1081) ⇔ CH3OX(49) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -41.89
S298 (cal/mol*K) = -28.80
G298 (kcal/mol) = -33.31
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1081), SX(1035); CH3OH*(23), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH3OH*(23)+SX(1081)=CH3OX(49)+SX(1035) 3.000000e+17 0.000 0.000
3422. CHOX2(64) + SX(1039) ⇔ CH2OX2(55) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -8.31
S298 (cal/mol*K) = -1.66
G298 (kcal/mol) = -7.82
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1039), SX(1035); CHOX2(64), CH2OX2(55); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(1039)=CH2OX2(55)+SX(1035) 1.405000e+24 -0.101 22.156
3423. CH2OX2(55) + SX(1035) ⇔ X(1) + SX(1115) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.3+6.6+10.2+12.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(208.804,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 49.91
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = 50.57
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(1115); SX(1035), SX(1115); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CH2OX2(55)+SX(1035)=X(1)+SX(1115) 3.048000e+21 0.000 49.905
3424. CH2OX2(55) + SX(1035) ⇔ X(1) + SX(1116) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.2-4.4+2.9+6.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(418.617,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 100.05
S298 (cal/mol*K) = 5.61
G298 (kcal/mol) = 98.38
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(55), SX(1116); SX(1035), SX(1116); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CH2OX2(55)+SX(1035)=X(1)+SX(1116) 3.048000e+21 0.000 100.052
3425. SX(387) + SX(1035) ⇔ X(1) + SX(1117) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.5+5.5+9.5+11.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(229.285,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 225.7 to 229.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.94
S298 (cal/mol*K) = -4.75
G298 (kcal/mol) = 55.35
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(1035), SX(1117); SX(387), SX(1117); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 225.7 to 229.3 kJ/mol to match endothermicity of reaction. SX(387)+SX(1035)=X(1)+SX(1117) 3.048000e+21 0.000 54.800
3426. SX(387) + SX(1035) ⇔ X(1) + SX(1118) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.8+3.9+8.4+10.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(260.934,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 258.3 to 260.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.73
S298 (cal/mol*K) = -7.84
G298 (kcal/mol) = 64.07
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(1118); SX(1035), SX(1118); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 258.3 to 260.9 kJ/mol to match endothermicity of reaction. SX(387)+SX(1035)=X(1)+SX(1118) 3.048000e+21 0.000 62.365
3427. SX(387) + SX(1035) ⇔ X(1) + SX(1119) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.0-3.8+3.3+6.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(406.667,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 403.4 to 406.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.43
S298 (cal/mol*K) = -9.72
G298 (kcal/mol) = 99.32
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(387), SX(1119); SX(1035), SX(1119); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 403.4 to 406.7 kJ/mol to match endothermicity of reaction. SX(387)+SX(1035)=X(1)+SX(1119) 3.048000e+21 0.000 97.196
3428. SX(421) + SX(1035) ⇔ X(1) + SX(1120) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.8+5.5+9.6+11.6
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(235.483,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 228.6 to 235.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.64
S298 (cal/mol*K) = -5.86
G298 (kcal/mol) = 56.38
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(1035), SX(1120); SX(421), SX(1120); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 228.6 to 235.5 kJ/mol to match endothermicity of reaction. SX(421)+SX(1035)=X(1)+SX(1120) 6.096000e+21 0.000 56.282
3429. SX(421) + SX(1035) ⇔ X(1) + SX(1121) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+4.9+9.2+11.4
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(246.228,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 241.5 to 246.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.72
S298 (cal/mol*K) = -9.04
G298 (kcal/mol) = 60.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(421), SX(1121); SX(1035), SX(1121); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 241.5 to 246.2 kJ/mol to match endothermicity of reaction. SX(421)+SX(1035)=X(1)+SX(1121) 6.096000e+21 0.000 58.850
3430. CO*(14) + SX(1058) ⇔ SX(213) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -3.87
S298 (cal/mol*K) = 0.19
G298 (kcal/mol) = -3.93
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1058), SX(1035); CO*(14), SX(213); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(1058)=SX(213)+SX(1035) 2.810000e+24 -0.101 22.156
3431. X(1) + X(1) + S(1122) ⇔ SX(213) + SX(1035) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -31.69
S298 (cal/mol*K) = -32.28
G298 (kcal/mol) = -22.07
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1122), SX(1035); X(1), SX(213); X(1), SX(213); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1122)=SX(213)+SX(1035) 1.500e-02 0.000 1.195 STICK
3432. SX(213) + SX(1035) ⇔ X(1) + SX(1123) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.4+4.6+8.9+11.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(247.31,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 243.8 to 247.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.26
S298 (cal/mol*K) = -5.04
G298 (kcal/mol) = 59.77
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(1035), SX(1123); SX(213), SX(1123); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 243.8 to 247.3 kJ/mol to match endothermicity of reaction. SX(213)+SX(1035)=X(1)+SX(1123) 3.048000e+21 0.000 59.108
3433. SX(213) + SX(1035) ⇔ X(1) + SX(1124) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.8+3.9+8.4+10.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(260.931,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 258.3 to 260.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.73
S298 (cal/mol*K) = -7.84
G298 (kcal/mol) = 64.07
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(213), SX(1124); SX(1035), SX(1124); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 258.3 to 260.9 kJ/mol to match endothermicity of reaction. SX(213)+SX(1035)=X(1)+SX(1124) 3.048000e+21 0.000 62.364
3434. X(1) + SX(1125) ⇔ SX(213) + SX(1035) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -20.60
S298 (cal/mol*K) = -3.45
G298 (kcal/mol) = -19.57
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1125), SX(1035); SX(1125), SX(213); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1125)=SX(213)+SX(1035) 5.420154e+21 0.043 16.108
3435. SX(418) + SX(1044) ⇔ SX(213) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -6.37
S298 (cal/mol*K) = -3.18
G298 (kcal/mol) = -5.42
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1044), SX(1035); SX(418), SX(213); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW SX(418)+SX(1044)=SX(213)+SX(1035) 1.000000e+17 0.000 0.000
3436. SX(494) + SX(1039) ⇔ SX(213) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -44.94
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -42.99
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1039), SX(1035); SX(494), SX(213); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW SX(494)+SX(1039)=SX(213)+SX(1035) 1.000000e+17 0.000 0.000
3437. SX(242) + SX(1080) ⇔ SX(213) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -24.52
S298 (cal/mol*K) = -29.38
G298 (kcal/mol) = -15.77
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1080), SX(1035); SX(242), SX(213); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW SX(242)+SX(1080)=SX(213)+SX(1035) 1.000000e+17 0.000 0.000
3438. SX(494) + SX(518) ⇔ SX(213) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-C] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -44.05
S298 (cal/mol*K) = -3.77
G298 (kcal/mol) = -42.93
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(518), SX(1035); SX(494), SX(213); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-C] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(494)+SX(518)=SX(213)+SX(1035) 1.000000e+17 0.000 0.000
3439. SX(227) + SX(1081) ⇔ SX(213) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -48.44
S298 (cal/mol*K) = -23.89
G298 (kcal/mol) = -41.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1081), SX(1035); SX(227), SX(213); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW SX(227)+SX(1081)=SX(213)+SX(1035) 1.000000e+17 0.000 0.000
3440. CO*(14) + SX(1061) ⇔ SX(206) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.23
S298 (cal/mol*K) = 2.38
G298 (kcal/mol) = -1.94
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1061), SX(1035); CO*(14), SX(206); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(1061)=SX(206)+SX(1035) 2.810000e+24 -0.101 22.156
3441. X(1) + X(1) + S(1126) ⇔ SX(206) + SX(1035) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -34.43
S298 (cal/mol*K) = -32.65
G298 (kcal/mol) = -24.70
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1126), SX(1035); X(1), SX(206); X(1), SX(206); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1126)=SX(206)+SX(1035) 1.500e-02 0.000 1.195 STICK
3442. SX(206) + SX(1035) ⇔ X(1) + SX(1127) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+9.4+12.1+13.4
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(155.253,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 29.85
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = 31.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(1035), SX(1127); SX(206), SX(1127); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(206)+SX(1035)=X(1)+SX(1127) 3.048000e+21 0.000 37.106
3443. SX(206) + SX(1035) ⇔ X(1) + SX(1128) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.3+3.6+8.2+10.5
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(265.678,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 262.8 to 265.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 62.82
S298 (cal/mol*K) = -10.07
G298 (kcal/mol) = 65.82
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(206), SX(1128); SX(1035), SX(1128); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 262.8 to 265.7 kJ/mol to match endothermicity of reaction. SX(206)+SX(1035)=X(1)+SX(1128) 3.048000e+21 0.000 63.499
3444. X(1) + SX(1129) ⇔ SX(206) + SX(1035) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -23.34
S298 (cal/mol*K) = -3.82
G298 (kcal/mol) = -22.21
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1129), SX(1035); SX(1129), SX(206); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1129)=SX(206)+SX(1035) 5.420154e+21 0.043 16.108
3445. C2O2X(205) + SX(1039) ⇔ SX(206) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -79.77
S298 (cal/mol*K) = -45.93
G298 (kcal/mol) = -66.09
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1039), SX(1035); C2O2X(205), SX(206); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW C2O2X(205)+SX(1039)=SX(206)+SX(1035) 2.000000e+17 0.000 0.000
3446. SX(224) + SX(1080) ⇔ SX(206) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -23.81
S298 (cal/mol*K) = -35.07
G298 (kcal/mol) = -13.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1080), SX(1035); SX(224), SX(206); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW SX(224)+SX(1080)=SX(206)+SX(1035) 1.000000e+17 0.000 0.000
3447. SX(494) + SX(568) ⇔ SX(206) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-C] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -50.10
S298 (cal/mol*K) = -23.49
G298 (kcal/mol) = -43.10
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(568), SX(1035); SX(494), SX(206); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-C] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(494)+SX(568)=SX(206)+SX(1035) 1.000000e+17 0.000 0.000
3448. SX(219) + SX(1081) ⇔ SX(206) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -47.51
S298 (cal/mol*K) = -30.29
G298 (kcal/mol) = -38.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1081), SX(1035); SX(219), SX(206); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(219)+SX(1081)=SX(206)+SX(1035) 2.000000e+17 0.000 0.000
3449. CH3X(35) + SX(1039) ⇔ CH4X(66) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -49.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -23.67
S298 (cal/mol*K) = 17.68
G298 (kcal/mol) = -28.94
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1039), SX(1035); CH3X(35), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -49.5 to 0.0 kJ/mol. CH3X(35)+SX(1039)=CH4X(66)+SX(1035) 1.000000e+17 0.000 0.000
3450. H*(10) + SX(1069) ⇔ CH4X(66) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -16.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.83
S298 (cal/mol*K) = 22.26
G298 (kcal/mol) = -14.46
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1069), SX(1035); H*(10), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -16.4 to 0.0 kJ/mol. H*(10)+SX(1069)=CH4X(66)+SX(1035) 1.000000e+17 0.000 0.000
3451. CO*(14) + SX(1045) ⇔ CH3X(35) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.4+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(93.3569,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 92.7 to 93.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.08
S298 (cal/mol*K) = 7.53
G298 (kcal/mol) = 19.83
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1045), SX(1035); CO*(14), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 92.7 to 93.4 kJ/mol to match endothermicity of reaction. CO*(14)+SX(1045)=CH3X(35)+SX(1035) 2.810000e+24 -0.101 22.313
3452. CH2X(36) + SX(1039) ⇔ CH3X(35) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -25.59
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = -26.48
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1039), SX(1035); CH2X(36), CH3X(35); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2X(36)+SX(1039)=CH3X(35)+SX(1035) 1.405000e+24 -0.101 22.156
3453. X(1) + X(1) + S(1130) ⇔ CH3X(35) + SX(1035) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -0.36
S298 (cal/mol*K) = -29.30
G298 (kcal/mol) = 8.37
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1130), SX(1035); X(1), CH3X(35); X(1), CH3X(35); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1130)=CH3X(35)+SX(1035) 1.500e-02 0.000 1.195 STICK
3454. CH3X(35) + SX(1035) ⇔ X(1) + SX(1131) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.7+4.9+9.1+11.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(240.987,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 57.60
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = 60.59
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(35), SX(1131); SX(1035), SX(1131); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta CH3X(35)+SX(1035)=X(1)+SX(1131) 3.048000e+21 0.000 57.597
3455. X(1) + SX(1069) ⇔ CH3X(35) + SX(1035) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 10.73
S298 (cal/mol*K) = -0.47
G298 (kcal/mol) = 10.87
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1069), SX(1035); SX(1069), CH3X(35); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1069)=CH3X(35)+SX(1035) 5.420154e+21 0.043 16.108
3456. CH3OH*(23) + SX(1080) ⇔ CH3X(35) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -21.43
S298 (cal/mol*K) = -27.83
G298 (kcal/mol) = -13.14
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1080), SX(1035); CH3OH*(23), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW CH3OH*(23)+SX(1080)=CH3X(35)+SX(1035) 1.000000e+17 0.000 0.000
3457. SX(494) + C2H6X(599) ⇔ CH3X(35) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-C] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -23.16
S298 (cal/mol*K) = -10.72
G298 (kcal/mol) = -19.96
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(1035); C2H6X(599), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-C] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(494)+C2H6X(599)=CH3X(35)+SX(1035) 2.000000e+17 0.000 0.000
3458. CH4X(66) + SX(1081) ⇔ CH3X(35) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.6+13.6+13.6+13.6
SurfaceArrhenius(A=(4e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -23.43
S298 (cal/mol*K) = -40.71
G298 (kcal/mol) = -11.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1081), SX(1035); CH4X(66), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH4X(66)+SX(1081)=CH3X(35)+SX(1035) 4.000000e+17 0.000 0.000
3459. SX(440) + SX(1035) ⇔ CO*(14) + SX(1063) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -10.61
S298 (cal/mol*K) = -5.02
G298 (kcal/mol) = -9.12
! Template reaction: Surface_Abstraction ! Flux pairs: SX(1035), CO*(14); SX(440), SX(1063); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(440)+SX(1035)=CO*(14)+SX(1063) 1.390000e+21 0.101 4.541
3460. SX(630) + SX(1080) ⇔ SX(440) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+9.2+11.6+12.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(134.786,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 32.21
S298 (cal/mol*K) = -20.11
G298 (kcal/mol) = 38.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(630), SX(1035); SX(1080), SX(440); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(630)+SX(1080)=SX(440)+SX(1035) 1.845000e+20 0.000 32.215
3461. SX(494) + SX(656) ⇔ SX(440) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -29.57
S298 (cal/mol*K) = 1.05
G298 (kcal/mol) = -29.89
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(656), SX(1035); SX(494), SX(440); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(494)+SX(656)=SX(440)+SX(1035) 1.845000e+20 0.000 0.000
3462. SX(446) + SX(1081) ⇔ SX(440) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.3+16.3+16.3+16.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -36.29
S298 (cal/mol*K) = -22.58
G298 (kcal/mol) = -29.57
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1081), SX(1035); SX(446), SX(440); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW SX(446)+SX(1081)=SX(440)+SX(1035) 1.845000e+20 0.000 0.000
3463. X(1) + SX(1132) ⇔ SX(440) + SX(1035) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -6.12
S298 (cal/mol*K) = 1.37
G298 (kcal/mol) = -6.53
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1132), SX(1035); SX(1132), SX(440); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1132)=SX(440)+SX(1035) 7.359755e+22 -0.106 6.489
3464. SX(440) + SX(1035) ⇔ X(1) + SX(1133) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.1+5.2+9.3+11.3
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(235.567,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 228.6 to 235.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.64
S298 (cal/mol*K) = -3.00
G298 (kcal/mol) = 55.53
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(1035), SX(1133); SX(440), SX(1133); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 228.6 to 235.6 kJ/mol to match endothermicity of reaction. SX(440)+SX(1035)=X(1)+SX(1133) 3.048000e+21 0.000 56.302
3465. SX(440) + SX(1035) ⇔ X(1) + SX(1134) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+4.6+8.9+11.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(246.312,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 241.5 to 246.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.72
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = 59.56
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(1134); SX(1035), SX(1134); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 241.5 to 246.3 kJ/mol to match endothermicity of reaction. SX(440)+SX(1035)=X(1)+SX(1134) 3.048000e+21 0.000 58.870
3466. SX(440) + SX(1035) ⇔ X(1) + SX(1135) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.6-9.6-0.5+4.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(517.816,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 514.2 to 517.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 122.89
S298 (cal/mol*K) = 1.90
G298 (kcal/mol) = 122.32
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(440), SX(1135); SX(1035), SX(1135); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 514.2 to 517.8 kJ/mol to match endothermicity of reaction. SX(440)+SX(1035)=X(1)+SX(1135) 3.048000e+21 0.000 123.761
3467. SX(62) + SX(1035) ⇔ HCOO*(17) + SX(1069) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -14.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.15
S298 (cal/mol*K) = -11.55
G298 (kcal/mol) = -3.70
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1035), SX(1069); SX(62), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -14.9 to 0.0 kJ/mol. SX(62)+SX(1035)=HCOO*(17)+SX(1069) 1.000000e+17 0.000 0.000
3468. CH3O*(21) + SX(1061) ⇔ SX(62) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -66.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -31.93
S298 (cal/mol*K) = 5.25
G298 (kcal/mol) = -33.50
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1061), SX(1035); CH3O*(21), SX(62); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -66.8 to 0.0 kJ/mol. CH3O*(21)+SX(1061)=SX(62)+SX(1035) 1.000000e+17 0.000 0.000
3469. CH3X(35) + SX(1098) ⇔ SX(62) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -31.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.95
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = -13.67
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1098), SX(1035); CH3X(35), SX(62); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -31.3 to 0.0 kJ/mol. CH3X(35)+SX(1098)=SX(62)+SX(1035) 1.000000e+17 0.000 0.000
3470. SX(59) + SX(1039) ⇔ SX(62) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -20.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.57
S298 (cal/mol*K) = 5.08
G298 (kcal/mol) = -11.08
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1039), SX(1035); SX(59), SX(62); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -20.0 to 0.0 kJ/mol. SX(59)+SX(1039)=SX(62)+SX(1035) 1.000000e+17 0.000 0.000
3471. HCO*(16) + SX(1066) ⇔ SX(62) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.8+12.9+12.9+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(1.45664,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW""")
H298 (kcal/mol) = 0.70
S298 (cal/mol*K) = 2.54
G298 (kcal/mol) = -0.06
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1066), SX(1035); HCO*(16), SX(62); ! Estimated using template [Donating;Abstracting] for rate rule [C-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW HCO*(16)+SX(1066)=SX(62)+SX(1035) 1.000000e+17 0.000 0.348
3472. SX(60) + SX(1039) ⇔ SX(62) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -57.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -27.51
S298 (cal/mol*K) = -3.68
G298 (kcal/mol) = -26.41
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1039), SX(1035); SX(60), SX(62); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -57.5 to 0.0 kJ/mol. SX(60)+SX(1039)=SX(62)+SX(1035) 1.000000e+17 0.000 0.000
3473. H*(10) + SX(1136) ⇔ SX(62) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -31.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.86
S298 (cal/mol*K) = 4.96
G298 (kcal/mol) = -16.34
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1136), SX(1035); H*(10), SX(62); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -31.1 to 0.0 kJ/mol. H*(10)+SX(1136)=SX(62)+SX(1035) 1.000000e+17 0.000 0.000
3474. H*(10) + SX(1137) ⇔ SX(62) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -32.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -15.51
S298 (cal/mol*K) = 5.49
G298 (kcal/mol) = -17.14
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1137), SX(1035); H*(10), SX(62); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -32.4 to 0.0 kJ/mol. H*(10)+SX(1137)=SX(62)+SX(1035) 1.000000e+17 0.000 0.000
3475. SX(62) + SX(1035) ⇔ X(1) + SX(1088) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 26.17
S298 (cal/mol*K) = -1.85
G298 (kcal/mol) = 26.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(1035), SX(1088); SX(62), SX(1088); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(62)+SX(1035)=X(1)+SX(1088) 3.125000e+24 -0.475 28.011
3476. SX(62) + SX(1035) ⇔ X(1) + SX(1089) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 23.78
S298 (cal/mol*K) = -6.12
G298 (kcal/mol) = 25.60
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(1035), SX(1089); SX(62), SX(1089); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW SX(62)+SX(1035)=X(1)+SX(1089) 3.125000e+24 -0.475 28.011
3477. SX(62) + SX(1035) ⇔ CO*(14) + SX(1031) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+13.2+14.2+14.7
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(58.0631,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 9.98
S298 (cal/mol*K) = -8.45
G298 (kcal/mol) = 12.50
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1035), SX(1031); SX(62), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(62)+SX(1035)=CO*(14)+SX(1031) 1.845000e+20 0.000 13.877
3478. SX(62) + SX(1035) ⇔ CO*(14) + SX(1032) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+10.9+12.7+13.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(101.876,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 101.4 to 101.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.24
S298 (cal/mol*K) = -9.98
G298 (kcal/mol) = 27.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1035), SX(1032); SX(62), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 101.4 to 101.9 kJ/mol to match endothermicity of reaction. SX(62)+SX(1035)=CO*(14)+SX(1032) 1.845000e+20 0.000 24.349
3479. CHOX2(64) + SX(1066) ⇔ SX(58) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -52.03
S298 (cal/mol*K) = -5.53
G298 (kcal/mol) = -50.39
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1066), SX(1035); CHOX2(64), SX(58); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(1066)=SX(58)+SX(1035) 1.405000e+24 -0.101 22.156
3480. SX(294) + SX(1039) ⇔ SX(58) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -62.47
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = -60.21
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1039), SX(1035); SX(294), SX(58); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW SX(294)+SX(1039)=SX(58)+SX(1035) 1.405000e+24 -0.101 22.156
3481. SX(58) + SX(1035) ⇔ X(1) + SX(1138) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.9-7.2+1.0+5.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(472.613,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 112.96
S298 (cal/mol*K) = 9.34
G298 (kcal/mol) = 110.17
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(1138); SX(1035), SX(1138); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(58)+SX(1035)=X(1)+SX(1138) 3.048000e+21 0.000 112.957
3482. SX(58) + SX(1035) ⇔ X(1) + SX(1139) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -53.1-17.8-6.1-0.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(676.098,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 161.59
S298 (cal/mol*K) = 12.65
G298 (kcal/mol) = 157.82
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(58), SX(1139); SX(1035), SX(1139); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta SX(58)+SX(1035)=X(1)+SX(1139) 3.048000e+21 0.000 161.591
3483. HOCOXX(65) + SX(1035) ⇔ CO*(14) + SX(1067) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -60.94
S298 (cal/mol*K) = -10.54
G298 (kcal/mol) = -57.79
! Template reaction: Surface_Abstraction ! Flux pairs: SX(1035), CO*(14); HOCOXX(65), SX(1067); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOXX(65)+SX(1035)=CO*(14)+SX(1067) 1.390000e+21 0.101 4.541
3484. COXX(63) + SX(1044) ⇔ HOCOXX(65) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 19.35
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = 19.69
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1044), SX(1035); COXX(63), HOCOXX(65); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COXX(63)+SX(1044)=HOCOXX(65)+SX(1035) 1.405000e+24 -0.101 22.156
3485. SX(810) + SX(1080) ⇔ HOCOXX(65) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.3+11.7+13.0
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(138.35,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 138.1 to 138.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.01
S298 (cal/mol*K) = -17.03
G298 (kcal/mol) = 38.09
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1080), SX(1035); SX(810), HOCOXX(65); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 138.1 to 138.4 kJ/mol to match endothermicity of reaction. SX(810)+SX(1080)=HOCOXX(65)+SX(1035) 3.690000e+20 0.000 33.067
3486. SX(494) + SX(822) ⇔ HOCOXX(65) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+11.6+13.2+13.9
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(88.7515,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 21.21
S298 (cal/mol*K) = 6.90
G298 (kcal/mol) = 19.16
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(822), SX(1035); SX(494), HOCOXX(65); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(494)+SX(822)=HOCOXX(65)+SX(1035) 1.845000e+20 0.000 21.212
3487. SX(56) + SX(1081) ⇔ HOCOXX(65) + SX(1035) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+12.9+14.0+14.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(65.1951,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] Euclidian distance = 3.605551275463989 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 14.04
S298 (cal/mol*K) = -16.24
G298 (kcal/mol) = 18.88
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1081), SX(1035); SX(56), HOCOXX(65); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [C=C;*C-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Adsorption_Abstraction_vdW SX(56)+SX(1081)=HOCOXX(65)+SX(1035) 1.845000e+20 0.000 15.582
3488. X(1) + SX(1140) ⇔ HOCOXX(65) + SX(1035) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+9.7+12.6+14.1
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(169.332,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 40.47
S298 (cal/mol*K) = 6.93
G298 (kcal/mol) = 38.41
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1140), SX(1035); SX(1140), HOCOXX(65); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1140)=HOCOXX(65)+SX(1035) 7.359755e+22 -0.106 40.471
3489. HOCOXX(65) + SX(1035) ⇔ X(1) + SX(1141) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.2-11.3-1.7+3.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(551.913,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 549.9 to 551.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 131.44
S298 (cal/mol*K) = -1.38
G298 (kcal/mol) = 131.85
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HOCOXX(65), SX(1141); SX(1035), SX(1141); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 549.9 to 551.9 kJ/mol to match endothermicity of reaction. HOCOXX(65)+SX(1035)=X(1)+SX(1141) 3.048000e+21 0.000 131.910
3490. CH3X(35) + SX(1061) ⇔ SX(225) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -43.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -20.82
S298 (cal/mol*K) = 23.56
G298 (kcal/mol) = -27.84
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1061), SX(1035); CH3X(35), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -43.5 to 0.0 kJ/mol. CH3X(35)+SX(1061)=SX(225)+SX(1035) 1.000000e+17 0.000 0.000
3491. SX(869) + SX(1039) ⇔ SX(225) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -31.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -14.85
S298 (cal/mol*K) = 20.87
G298 (kcal/mol) = -21.07
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1039), SX(1035); SX(869), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -31.1 to 0.0 kJ/mol. SX(869)+SX(1039)=SX(225)+SX(1035) 1.000000e+17 0.000 0.000
3492. SX(225) + SX(1035) ⇔ HCO*(16) + SX(1069) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -19.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.50
S298 (cal/mol*K) = -24.99
G298 (kcal/mol) = -2.06
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1035), SX(1069); SX(225), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -19.9 to 0.0 kJ/mol. SX(225)+SX(1035)=HCO*(16)+SX(1069) 1.000000e+17 0.000 0.000
3493. SX(225) + SX(1035) ⇔ SX(211) + SX(1039) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -20.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.61
S298 (cal/mol*K) = -23.14
G298 (kcal/mol) = -2.72
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1035), SX(1039); SX(225), SX(211); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*C=R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -20.1 to 0.0 kJ/mol. SX(225)+SX(1035)=SX(211)+SX(1039) 1.000000e+17 0.000 0.000
3494. H*(10) + SX(1142) ⇔ SX(225) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -16.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.06
S298 (cal/mol*K) = 24.61
G298 (kcal/mol) = -15.40
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1142), SX(1035); H*(10), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -16.9 to 0.0 kJ/mol. H*(10)+SX(1142)=SX(225)+SX(1035) 1.000000e+17 0.000 0.000
3495. H*(10) + SX(1143) ⇔ SX(225) + SX(1035) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -6.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -2.97
S298 (cal/mol*K) = 27.90
G298 (kcal/mol) = -11.29
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1143), SX(1035); H*(10), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -6.2 to 0.0 kJ/mol. H*(10)+SX(1143)=SX(225)+SX(1035) 1.000000e+17 0.000 0.000
3496. SX(225) + SX(1035) ⇔ X(1) + SX(1144) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 8.01
S298 (cal/mol*K) = -32.69
G298 (kcal/mol) = 17.75
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(1035), SX(1144); SX(225), SX(1144); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(225)+SX(1035)=X(1)+SX(1144) 3.125000e+24 -0.475 28.011
3497. SX(225) + SX(1035) ⇔ X(1) + SX(1145) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -16.58
S298 (cal/mol*K) = -37.49
G298 (kcal/mol) = -5.40
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(1035), SX(1145); SX(225), SX(1145); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW SX(225)+SX(1035)=X(1)+SX(1145) 3.125000e+24 -0.475 28.011
3498. SX(225) + SX(1035) ⇔ CO*(14) + SX(1070) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+14.8+15.3+15.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(28.1306,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -7.05
S298 (cal/mol*K) = -43.17
G298 (kcal/mol) = 5.81
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1035), SX(1070); SX(225), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(1035)=CO*(14)+SX(1070) 1.845000e+20 0.000 6.723
3499. SX(225) + SX(1035) ⇔ CO*(14) + SX(1071) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+15.9+16.0+16.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(6.42867,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -19.40
S298 (cal/mol*K) = -42.00
G298 (kcal/mol) = -6.89
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(1035), SX(1071); SX(225), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(1035)=CO*(14)+SX(1071) 1.845000e+20 0.000 1.536
3500. CHOX2(64) + SX(1069) ⇔ SX(351) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.66
S298 (cal/mol*K) = -0.55
G298 (kcal/mol) = -9.49
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1069), SX(1035); CHOX2(64), SX(351); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(1069)=SX(351)+SX(1035) 1.405000e+24 -0.101 22.156
3501. SX(293) + SX(1039) ⇔ SX(351) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -9.55
S298 (cal/mol*K) = -2.39
G298 (kcal/mol) = -8.84
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1039), SX(1035); SX(293), SX(351); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW SX(293)+SX(1039)=SX(351)+SX(1035) 1.405000e+24 -0.101 22.156
3502. SX(351) + SX(1035) ⇔ X(1) + SX(1146) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.9+5.8+9.7+11.6
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(223.718,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 222.5 to 223.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 53.18
S298 (cal/mol*K) = 2.44
G298 (kcal/mol) = 52.46
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(1146); SX(1035), SX(1146); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 222.5 to 223.7 kJ/mol to match endothermicity of reaction. SX(351)+SX(1035)=X(1)+SX(1146) 3.048000e+21 0.000 53.470
3503. SX(351) + SX(1035) ⇔ X(1) + SX(1147) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.1-5.3+2.3+6.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(436.419,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 434.8 to 436.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 103.91
S298 (cal/mol*K) = 6.88
G298 (kcal/mol) = 101.86
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(351), SX(1147); SX(1035), SX(1147); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 434.8 to 436.4 kJ/mol to match endothermicity of reaction. SX(351)+SX(1035)=X(1)+SX(1147) 3.048000e+21 0.000 104.307
3504. CO*(14) + SX(1073) ⇔ SX(870) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.57
S298 (cal/mol*K) = 2.06
G298 (kcal/mol) = 0.95
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1073), SX(1035); CO*(14), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(1073)=SX(870)+SX(1035) 2.810000e+24 -0.101 22.156
3505. C2H4X(868) + SX(1044) ⇔ SX(870) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -19.63
S298 (cal/mol*K) = 3.02
G298 (kcal/mol) = -20.53
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1044), SX(1035); C2H4X(868), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW C2H4X(868)+SX(1044)=SX(870)+SX(1035) 1.405000e+24 -0.101 22.156
3506. CH2OX(57) + SX(1069) ⇔ SX(870) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -29.05
S298 (cal/mol*K) = -1.40
G298 (kcal/mol) = -28.64
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1069), SX(1035); CH2OX(57), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2OX(57)+SX(1069)=SX(870)+SX(1035) 1.405000e+24 -0.101 22.156
3507. SX(1024) + SX(1039) ⇔ SX(870) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -69.06
S298 (cal/mol*K) = -4.38
G298 (kcal/mol) = -67.75
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1039), SX(1035); SX(1024), SX(870); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW SX(1024)+SX(1039)=SX(870)+SX(1035) 1.405000e+24 -0.101 22.156
3508. X(1) + X(1) + S(1148) ⇔ SX(870) + SX(1035) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.03, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -21.38
S298 (cal/mol*K) = -35.00
G298 (kcal/mol) = -10.95
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1148), SX(1035); X(1), SX(870); X(1), SX(870); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1148)=SX(870)+SX(1035) 3.000e-02 0.000 1.195 STICK
3509. SX(870) + SX(1035) ⇔ X(1) + SX(1149) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.7+2.4+7.4+9.9
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(288.644,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 287.1 to 288.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 68.62
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = 69.80
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(870), SX(1149); SX(1035), SX(1149); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 287.1 to 288.6 kJ/mol to match endothermicity of reaction. SX(870)+SX(1035)=X(1)+SX(1149) 3.048000e+21 0.000 68.988
3510. X(1) + SX(1150) ⇔ SX(870) + SX(1035) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+14.6+15.8+16.4
SurfaceArrhenius(A=(1.08403e+18,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -10.29
S298 (cal/mol*K) = -6.17
G298 (kcal/mol) = -8.45
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1150), SX(1035); SX(1150), SX(870); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dissociation_vdW X(1)+SX(1150)=SX(870)+SX(1035) 1.084031e+22 0.043 16.108
3511. SX(225) + SX(1039) ⇔ SX(870) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -26.09
S298 (cal/mol*K) = -35.15
G298 (kcal/mol) = -15.61
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1039), SX(1035); SX(225), SX(870); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(1039)=SX(870)+SX(1035) 1.000000e+17 0.000 0.000
3512. SX(1023) + SX(1039) ⇔ SX(870) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -25.67
S298 (cal/mol*K) = -8.12
G298 (kcal/mol) = -23.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1039), SX(1035); SX(1023), SX(870); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW SX(1023)+SX(1039)=SX(870)+SX(1035) 1.000000e+17 0.000 0.000
3513. SX(1034) + SX(1080) ⇔ SX(870) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -39.24
S298 (cal/mol*K) = -55.49
G298 (kcal/mol) = -22.70
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1080), SX(1035); SX(1034), SX(870); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(1034)+SX(1080)=SX(870)+SX(1035) 2.000000e+17 0.000 0.000
3514. SX(494) + SX(1045) ⇔ SX(870) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-C] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -39.13
S298 (cal/mol*K) = -3.50
G298 (kcal/mol) = -38.08
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1045), SX(1035); SX(494), SX(870); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-C] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(494)+SX(1045)=SX(870)+SX(1035) 2.000000e+17 0.000 0.000
3515. SX(370) + SX(1081) ⇔ SX(870) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -42.50
S298 (cal/mol*K) = -27.90
G298 (kcal/mol) = -34.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1081), SX(1035); SX(370), SX(870); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(370)+SX(1081)=SX(870)+SX(1035) 2.000000e+17 0.000 0.000
3516. CO*(14) + SX(1150) ⇔ SX(1035) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+15.3+16.9+17.7
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -0.19
S298 (cal/mol*K) = 5.94
G298 (kcal/mol) = -1.96
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1150), SX(1035); CO*(14), SX(1035); ! Estimated using template [C-R;Adsorbate1] for rate rule [C-C;*=C=R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(1150)=SX(1035)+SX(1035) 2.810000e+24 -0.101 22.156
3517. X(1) + X(1) + S(1151) ⇔ SX(1035) + SX(1035) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -28.02
S298 (cal/mol*K) = -26.53
G298 (kcal/mol) = -20.11
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1151), SX(1035); X(1), SX(1035); X(1), SX(1035); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1151)=SX(1035)+SX(1035) 1.500e-02 0.000 1.195 STICK
3518. SX(1035) + SX(1035) ⇔ X(1) + SX(1152) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+4.6+8.9+11.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(246.294,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 242.9 to 246.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.06
S298 (cal/mol*K) = -12.21
G298 (kcal/mol) = 61.70
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(1035), SX(1152); SX(1035), SX(1152); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 242.9 to 246.3 kJ/mol to match endothermicity of reaction. SX(1035)+SX(1035)=X(1)+SX(1152) 3.048000e+21 0.000 58.866
3519. X(1) + SX(1153) ⇔ SX(1035) + SX(1035) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -16.93
S298 (cal/mol*K) = 2.30
G298 (kcal/mol) = -17.61
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1153), SX(1035); SX(1153), SX(1035); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1153)=SX(1035)+SX(1035) 5.420154e+21 0.043 16.108
3520. SX(1080) + SX(1044) ⇔ SX(1035) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -20.85
S298 (cal/mol*K) = -25.00
G298 (kcal/mol) = -13.40
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1044), SX(1035); SX(1080), SX(1035); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-OH] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW SX(1080)+SX(1044)=SX(1035)+SX(1035) 1.000000e+17 0.000 0.000
3521. SX(494) + SX(1069) ⇔ SX(1035) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-C] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -40.38
S298 (cal/mol*K) = 0.60
G298 (kcal/mol) = -40.56
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1069), SX(1035); SX(494), SX(1035); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-C] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(494)+SX(1069)=SX(1035)+SX(1035) 1.000000e+17 0.000 0.000
3522. SX(1081) + SX(1039) ⇔ SX(1035) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -47.10
S298 (cal/mol*K) = -23.03
G298 (kcal/mol) = -40.24
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1039), SX(1035); SX(1081), SX(1035); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;C-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW SX(1081)+SX(1039)=SX(1035)+SX(1035) 1.000000e+17 0.000 0.000
3523. X(1) + S(1154) ⇔ SX(249) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -47.95
S298 (cal/mol*K) = -40.61
G298 (kcal/mol) = -35.85
! Template reaction: Surface_Adsorption_Single ! Flux pairs: S(1154), SX(249); X(1), SX(249); ! Estimated using template [Adsorbate;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Single X(1)+S(1154)=SX(249) 8.500e-01 0.000 0.000 STICK
3524. H*(10) + CH3CHO(78) ⇔ SX(249) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -8.89
S298 (cal/mol*K) = -37.78
G298 (kcal/mol) = 2.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: H*(10), SX(249); CH3CHO(78), SX(249); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+CH3CHO(78)=SX(249) 5.000e-02 0.000 17.462 STICK
3525. SX(249) ⇔ SX(250) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+9.2+10.3+10.8
SurfaceArrhenius(A=(2.5e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = -0.67
S298 (cal/mol*K) = -0.02
G298 (kcal/mol) = -0.66
! Template reaction: Surface_Migration ! Flux pairs: SX(249), SX(250); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(249)=SX(250) 2.500000e+12 0.000 14.465
3526. X(1) + SX(249) ⇔ O*(11) + SX(1155) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 1.93
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = 2.94
! Template reaction: Surface_Dissociation ! Flux pairs: SX(249), O*(11); SX(249), SX(1155); ! Estimated using template [O;VacantSite] for rate rule [O-C;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation X(1)+SX(249)=O*(11)+SX(1155) 2.250000e+20 0.188 7.075
3527. CO2(4) + SX(249) ⇔ SX(1156) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 2.55
S298 (cal/mol*K) = -27.62
G298 (kcal/mol) = 10.78
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(1156); SX(249), SX(1156); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+SX(249)=SX(1156) 1.000e-01 0.000 17.462 STICK
3528. CO2(4) + SX(249) ⇔ SX(1157) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(270.753,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 264.7 to 270.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.27
S298 (cal/mol*K) = -26.54
G298 (kcal/mol) = 71.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(1157); SX(249), SX(1157); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 264.7 to 270.8 kJ/mol to match endothermicity of reaction. CO2(4)+SX(249)=SX(1157) 1.000e-01 0.000 64.711 STICK
3529. CH2O(6) + SX(249) ⇔ SX(1158) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -17.03
S298 (cal/mol*K) = -31.48
G298 (kcal/mol) = -7.65
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(1158); SX(249), SX(1158); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+SX(249)=SX(1158) 5.000e-02 0.000 17.462 STICK
3530. CH2O(6) + SX(249) ⇔ SX(1159) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(215.148,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 209.0 to 215.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.95
S298 (cal/mol*K) = -29.50
G298 (kcal/mol) = 58.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(1159); SX(249), SX(1159); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 209.0 to 215.1 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(249)=SX(1159) 5.000e-02 0.000 51.422 STICK
3531. HCOOH(7) + SX(249) ⇔ SX(1160) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 2.54
S298 (cal/mol*K) = -23.81
G298 (kcal/mol) = 9.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(1160); SX(249), SX(1160); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(249)=SX(1160) 5.000e-02 0.000 17.462 STICK
3532. HCOOH(7) + SX(249) ⇔ SX(1161) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(288.022,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 284.5 to 288.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 68.00
S298 (cal/mol*K) = -26.36
G298 (kcal/mol) = 75.86
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(1161); SX(249), SX(1161); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 284.5 to 288.0 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(249)=SX(1161) 5.000e-02 0.000 68.839 STICK
3533. HCOOCH3(9) + SX(249) ⇔ SX(1162) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 3.35
S298 (cal/mol*K) = -25.80
G298 (kcal/mol) = 11.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(1162); SX(249), SX(1162); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOCH3(9)+SX(249)=SX(1162) 5.000e-02 0.000 17.462 STICK
3534. HCOOCH3(9) + SX(249) ⇔ SX(1163) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(291.031,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 287.9 to 291.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 68.81
S298 (cal/mol*K) = -28.35
G298 (kcal/mol) = 77.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(1163); SX(249), SX(1163); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 287.9 to 291.0 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+SX(249)=SX(1163) 5.000e-02 0.000 69.558 STICK
3535. O*(11) + C2H6X(599) ⇔ H*(10) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+12.5+15.1+16.5
SurfaceArrhenius(A=(1.43478e+21,'m^2/(mol*s)'), n=-0.1875, Ea=(155.55,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.22
S298 (cal/mol*K) = -15.47
G298 (kcal/mol) = 19.83
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: C2H6X(599), SX(249); O*(11), H*(10); ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Abstraction_vdW O*(11)+C2H6X(599)=H*(10)+SX(249) 1.434784e+25 -0.188 37.177
3536. X(1) + X(1) + C2H6O(601) ⇔ H*(10) + SX(249) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(12.1004,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 2.89
S298 (cal/mol*K) = -39.51
G298 (kcal/mol) = 14.67
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6O(601), SX(249); X(1), H*(10); X(1), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H6O(601)=H*(10)+SX(249) 7.500e-03 0.000 2.892 STICK
3537. X(1) + SX(370) ⇔ H*(10) + SX(249) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+14.0+15.2+15.8
SurfaceArrhenius(A=(2.71008e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R-H;VacantSite] for rate rule [O-H;VacantSite] Euclidian distance = 1.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 13.98
S298 (cal/mol*K) = -10.68
G298 (kcal/mol) = 17.16
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(370), H*(10); SX(370), SX(249); ! Estimated using template [R-H;VacantSite] for rate rule [O-H;VacantSite] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_vdW X(1)+SX(370)=H*(10)+SX(249) 2.710077e+21 0.043 16.108
3538. X(1) + SX(1164) ⇔ O*(11) + SX(249) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.8+15.4+15.9+16.2
SurfaceArrhenius(A=(2.25e+16,'m^2/(mol*s)'), n=0.188, Ea=(29.6,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -51.07
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -48.61
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1164), SX(249); SX(1164), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1164)=O*(11)+SX(249) 2.250000e+20 0.188 7.075
3539. O*(11) + SX(370) ⇔ OH*(12) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.40
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = 19.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(249); O*(11), OH*(12); ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(370)=OH*(12)+SX(249) 4.070000e+24 -0.274 52.199 DUPLICATE
3540. O*(11) + SX(370) ⇔ OH*(12) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 34 used for O-R;*=O Exact match found for rate rule [O-R;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.40
S298 (cal/mol*K) = -6.26
G298 (kcal/mol) = 19.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(249); O*(11), OH*(12); ! From training reaction 34 used for O-R;*=O ! Exact match found for rate rule [O-R;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+SX(370)=OH*(12)+SX(249) 4.070000e+24 -0.274 52.199 DUPLICATE
3541. X(1) + X(1) + S(1165) ⇔ OH*(12) + SX(249) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -54.29
S298 (cal/mol*K) = -40.14
G298 (kcal/mol) = -42.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1165), SX(249); X(1), OH*(12); X(1), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1165)=OH*(12)+SX(249) 1.500e-02 0.000 1.195 STICK
3542. X(1) + SX(1166) ⇔ OH*(12) + SX(249) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -51.89
S298 (cal/mol*K) = -33.22
G298 (kcal/mol) = -41.99
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1166), SX(249); SX(1166), OH*(12); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1166)=OH*(12)+SX(249) 5.420154e+21 0.043 16.108
3543. OH*(12) + SX(370) ⇔ H2O*(13) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -9.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.65
S298 (cal/mol*K) = 2.13
G298 (kcal/mol) = -5.28
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(370), SX(249); OH*(12), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -9.7 to 0.0 kJ/mol. OH*(12)+SX(370)=H2O*(13)+SX(249) 1.000000e+17 0.000 0.000
3544. H*(10) + SX(1166) ⇔ H2O*(13) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -147.5 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -70.52
S298 (cal/mol*K) = -20.42
G298 (kcal/mol) = -64.43
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1166), SX(249); H*(10), H2O*(13); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -147.5 to 0.0 kJ/mol. H*(10)+SX(1166)=H2O*(13)+SX(249) 1.000000e+17 0.000 0.000
3545. CO*(14) + SX(249) ⇔ O*(11) + SX(1167) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -7.08
S298 (cal/mol*K) = 5.67
G298 (kcal/mol) = -8.77
! Template reaction: Surface_Abstraction ! Flux pairs: SX(249), O*(11); CO*(14), SX(1167); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CO*(14)+SX(249)=O*(11)+SX(1167) 1.390000e+21 0.101 4.541
3546. CH2O*(20) + SX(211) ⇔ CO*(14) + SX(249) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.3+14.9+15.3
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(37.9103,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -1.49
S298 (cal/mol*K) = -24.16
G298 (kcal/mol) = 5.71
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(211), SX(249); CH2O*(20), CO*(14); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(211)=CO*(14)+SX(249) 1.845000e+20 0.000 9.061
3547. X(1) + SX(1168) ⇔ CO*(14) + SX(249) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -14.26
S298 (cal/mol*K) = -10.17
G298 (kcal/mol) = -11.23
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1168), SX(249); SX(1168), CO*(14); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1168)=CO*(14)+SX(249) 1.460000e+24 -0.213 12.978
3548. CO*(14) + SX(249) ⇔ X(1) + SX(1169) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.0+2.7+7.7+10.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(282.322,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 3.1622776601683795 family: Surface_Dissociation_Beta Ea raised from 278.8 to 282.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.63
S298 (cal/mol*K) = 13.30
G298 (kcal/mol) = 62.66
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(249), SX(1169); CO*(14), SX(1169); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dissociation_Beta ! Ea raised from 278.8 to 282.3 kJ/mol to match endothermicity of reaction. CO*(14)+SX(249)=X(1)+SX(1169) 3.048000e+21 0.000 67.477
3549. CO2*(15) + SX(249) ⇔ X(1) + SX(1156) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+13.2+15.2+16.2
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 1.51
S298 (cal/mol*K) = -4.42
G298 (kcal/mol) = 2.83
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(249), SX(1156); CO2*(15), SX(1156); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+SX(249)=X(1)+SX(1156) 6.250000e+24 -0.475 28.011
3550. CO2*(15) + SX(249) ⇔ X(1) + SX(1157) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.0+5.6+10.1+12.3
SurfaceArrhenius(A=(6.25e+20,'m^2/(mol*s)'), n=-0.475, Ea=(263.495,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 260.4 to 263.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 62.24
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = 63.23
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(249), SX(1157); CO2*(15), SX(1157); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 260.4 to 263.5 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(249)=X(1)+SX(1157) 6.250000e+24 -0.475 62.977
3551. CO2*(15) + SX(249) ⇔ O*(11) + SX(1170) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+14.8+15.4+15.7
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(33.812,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -3.82
S298 (cal/mol*K) = -6.92
G298 (kcal/mol) = -1.76
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(249), SX(1170); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(249)=O*(11)+SX(1170) 3.690000e+20 0.000 8.081
3552. CO2*(15) + SX(249) ⇔ O*(11) + SX(1168) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+11.8+13.4+14.2
SurfaceArrhenius(A=(3.69e+16,'m^2/(mol*s)'), n=0, Ea=(90.3099,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 87.7 to 90.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.97
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = 22.51
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(249), SX(1168); CO2*(15), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 87.7 to 90.3 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(249)=O*(11)+SX(1168) 3.690000e+20 0.000 21.585
3553. O*(11) + SX(948) ⇔ HCO*(16) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.12
S298 (cal/mol*K) = -18.69
G298 (kcal/mol) = 6.68
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(948), SX(249); O*(11), HCO*(16); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(948)=HCO*(16)+SX(249) 1.405000e+24 -0.101 22.156
3554. CO*(14) + SX(370) ⇔ HCO*(16) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.24
S298 (cal/mol*K) = -4.13
G298 (kcal/mol) = 19.47
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(249); CO*(14), HCO*(16); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C=R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CO*(14)+SX(370)=HCO*(16)+SX(249) 4.070000e+24 -0.274 52.199
3555. X(1) + X(1) + S(1171) ⇔ HCO*(16) + SX(249) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 0.72
S298 (cal/mol*K) = -34.76
G298 (kcal/mol) = 11.08
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1171), SX(249); X(1), HCO*(16); X(1), HCO*(16); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1171)=HCO*(16)+SX(249) 7.500e-03 0.000 1.195 STICK
3556. HCO*(16) + SX(249) ⇔ X(1) + SX(1172) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.8-3.2+3.7+7.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(395.61,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 392.7 to 395.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.85
S298 (cal/mol*K) = -2.78
G298 (kcal/mol) = 94.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(249), SX(1172); HCO*(16), SX(1172); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 392.7 to 395.6 kJ/mol to match endothermicity of reaction. HCO*(16)+SX(249)=X(1)+SX(1172) 3.048000e+21 0.000 94.553
3557. X(1) + SX(759) ⇔ HCO*(16) + SX(249) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 11.81
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = 13.58
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(759), SX(249); SX(759), HCO*(16); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(759)=HCO*(16)+SX(249) 5.420154e+21 0.043 16.108
3560. O*(11) + SX(759) ⇔ HCOO*(17) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.18
S298 (cal/mol*K) = -11.72
G298 (kcal/mol) = 5.67
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(759), SX(249); O*(11), HCOO*(17); ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(759)=HCOO*(17)+SX(249) 4.070000e+24 -0.274 52.199 DUPLICATE
3561. O*(11) + SX(759) ⇔ HCOO*(17) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.18
S298 (cal/mol*K) = -11.72
G298 (kcal/mol) = 5.67
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(759), SX(249); O*(11), HCOO*(17); ! Estimated using template [O-R;*=O] for rate rule [O-C=R;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(759)=HCOO*(17)+SX(249) 4.070000e+24 -0.274 52.199 DUPLICATE
3562. X(1) + X(1) + S(1173) ⇔ HCOO*(17) + SX(249) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -50.43
S298 (cal/mol*K) = -43.94
G298 (kcal/mol) = -37.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1173), SX(249); X(1), HCOO*(17); X(1), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1173)=HCOO*(17)+SX(249) 1.500e-02 0.000 1.195 STICK
3563. X(1) + SX(1174) ⇔ HCOO*(17) + SX(249) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -48.03
S298 (cal/mol*K) = -37.02
G298 (kcal/mol) = -36.99
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1174), SX(249); SX(1174), HCOO*(17); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1174)=HCOO*(17)+SX(249) 5.420154e+21 0.043 16.108
3564. CO2*(15) + SX(370) ⇔ HCOO*(17) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+10.1+11.1+11.7
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(62.1823,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 62.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.33
S298 (cal/mol*K) = -25.23
G298 (kcal/mol) = 22.85
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(249); CO2*(15), HCOO*(17); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 62.2 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(370)=HCOO*(17)+SX(249) 2.000000e+17 0.000 14.862
3565. O*(11) + SX(1175) ⇔ COOH*(18) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 15.09
S298 (cal/mol*K) = -16.14
G298 (kcal/mol) = 19.90
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1175), SX(249); O*(11), COOH*(18); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(1175)=COOH*(18)+SX(249) 1.405000e+24 -0.101 22.156
3566. CO*(14) + SX(1166) ⇔ COOH*(18) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -57.21
S298 (cal/mol*K) = -27.15
G298 (kcal/mol) = -49.12
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1166), SX(249); CO*(14), COOH*(18); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C=R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CO*(14)+SX(1166)=COOH*(18)+SX(249) 4.070000e+24 -0.274 52.199
3567. X(1) + X(1) + S(1176) ⇔ COOH*(18) + SX(249) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(33.3277,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 7.97
S298 (cal/mol*K) = -33.22
G298 (kcal/mol) = 17.87
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1176), SX(249); X(1), COOH*(18); X(1), COOH*(18); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1176)=COOH*(18)+SX(249) 7.500e-03 0.000 7.966 STICK
3568. COOH*(18) + SX(249) ⇔ X(1) + SX(1177) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.2-3.9+3.2+6.8
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(408.774,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 407.3 to 408.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.36
S298 (cal/mol*K) = -6.19
G298 (kcal/mol) = 99.20
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(249), SX(1177); COOH*(18), SX(1177); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 407.3 to 408.8 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(249)=X(1)+SX(1177) 3.048000e+21 0.000 97.699
3569. X(1) + SX(1178) ⇔ COOH*(18) + SX(249) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+13.7+15.1+15.8
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(79.7283,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 19.06
S298 (cal/mol*K) = -4.39
G298 (kcal/mol) = 20.36
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1178), SX(249); SX(1178), COOH*(18); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1178)=COOH*(18)+SX(249) 5.420154e+21 0.043 19.056
3570. CO2*(15) + SX(370) ⇔ COOH*(18) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+9.3+10.6+11.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(77.475,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 77.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.80
S298 (cal/mol*K) = -15.52
G298 (kcal/mol) = 23.42
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(249); CO2*(15), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [CO2;O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 77.5 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(370)=COOH*(18)+SX(249) 2.000000e+17 0.000 18.517
3571. CH2O*(20) + SX(238) ⇔ COOH*(18) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.8+12.4+12.6+12.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(11.429,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 11.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.85
S298 (cal/mol*K) = -43.78
G298 (kcal/mol) = 15.89
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(238), SX(249); CH2O*(20), COOH*(18); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 11.4 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(238)=COOH*(18)+SX(249) 1.000000e+17 0.000 2.732
3572. OH*(12) + SX(759) ⇔ HCOOH*(19) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -16.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.65
S298 (cal/mol*K) = -5.11
G298 (kcal/mol) = -6.13
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(759), SX(249); OH*(12), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -16.0 to 0.0 kJ/mol. OH*(12)+SX(759)=HCOOH*(19)+SX(249) 1.000000e+17 0.000 0.000
3573. HCOOH*(19) + SX(249) ⇔ HCOO*(17) + SX(370) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -15.8 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -7.57
S298 (cal/mol*K) = -0.34
G298 (kcal/mol) = -7.46
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(249), SX(370); HCOOH*(19), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -15.8 to 0.0 kJ/mol. HCOOH*(19)+SX(249)=HCOO*(17)+SX(370) 1.000000e+17 0.000 0.000
3574. HCO*(16) + SX(1166) ⇔ HCOOH*(19) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -149.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -71.35
S298 (cal/mol*K) = -32.40
G298 (kcal/mol) = -61.70
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1166), SX(249); HCO*(16), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -149.3 to 0.0 kJ/mol. HCO*(16)+SX(1166)=HCOOH*(19)+SX(249) 1.000000e+17 0.000 0.000
3575. HCOOH*(19) + SX(249) ⇔ COOH*(18) + SX(370) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW Ea raised from -8.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.10
S298 (cal/mol*K) = 9.37
G298 (kcal/mol) = -6.89
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(249), SX(370); HCOOH*(19), COOH*(18); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -8.6 to 0.0 kJ/mol. HCOOH*(19)+SX(249)=COOH*(18)+SX(370) 1.000000e+17 0.000 0.000
3576. HCOOH*(19) + SX(249) ⇔ H*(10) + SX(1178) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -19.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.17
S298 (cal/mol*K) = 3.08
G298 (kcal/mol) = -10.09
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(249), SX(1178); HCOOH*(19), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -19.2 to 0.0 kJ/mol. HCOOH*(19)+SX(249)=H*(10)+SX(1178) 1.000000e+17 0.000 0.000
3577. H*(10) + SX(1174) ⇔ HCOOH*(19) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -113.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -54.44
S298 (cal/mol*K) = -26.00
G298 (kcal/mol) = -46.70
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1174), SX(249); H*(10), HCOOH*(19); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -113.9 to 0.0 kJ/mol. H*(10)+SX(1174)=HCOOH*(19)+SX(249) 1.000000e+17 0.000 0.000
3578. HCOOH*(19) + SX(249) ⇔ X(1) + SX(1160) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 15.09
S298 (cal/mol*K) = 9.33
G298 (kcal/mol) = 12.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(249), SX(1160); HCOOH*(19), SX(1160); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW HCOOH*(19)+SX(249)=X(1)+SX(1160) 3.125000e+24 -0.475 28.011
3579. HCOOH*(19) + SX(249) ⇔ X(1) + SX(1161) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.4+1.3+7.1+10.0
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(340.447,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 337.0 to 340.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 80.55
S298 (cal/mol*K) = 6.78
G298 (kcal/mol) = 78.53
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(249), SX(1161); HCOOH*(19), SX(1161); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 337.0 to 340.4 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(249)=X(1)+SX(1161) 3.125000e+24 -0.475 81.369
3580. HCOOH*(19) + SX(249) ⇔ O*(11) + SX(1179) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+13.8+14.6+15.0
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(47.6964,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 4.08
S298 (cal/mol*K) = 4.57
G298 (kcal/mol) = 2.72
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(249), SX(1179); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW HCOOH*(19)+SX(249)=O*(11)+SX(1179) 1.845000e+20 0.000 11.400
3581. HCOOH*(19) + SX(249) ⇔ O*(11) + SX(1180) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.0+10.6+12.5+13.4
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(108.007,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 104.9 to 108.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.07
S298 (cal/mol*K) = 2.26
G298 (kcal/mol) = 24.40
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(249), SX(1180); HCOOH*(19), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 104.9 to 108.0 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(249)=O*(11)+SX(1180) 1.845000e+20 0.000 25.814
3582. CH2O*(20) + SX(249) ⇔ HCO*(16) + SX(370) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -40.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -19.44
S298 (cal/mol*K) = -4.26
G298 (kcal/mol) = -18.17
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(249), SX(370); CH2O*(20), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -40.7 to 0.0 kJ/mol. CH2O*(20)+SX(249)=HCO*(16)+SX(370) 2.000000e+17 0.000 0.000
3583. CH2O*(20) + SX(249) ⇔ H*(10) + SX(759) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -36.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.26
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -14.58
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(249), SX(759); CH2O*(20), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -36.1 to 0.0 kJ/mol. CH2O*(20)+SX(249)=H*(10)+SX(759) 2.000000e+17 0.000 0.000
3584. CH2O*(20) + SX(249) ⇔ X(1) + SX(1158) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -4.54
S298 (cal/mol*K) = -12.02
G298 (kcal/mol) = -0.96
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(249), SX(1158); CH2O*(20), SX(1158); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW CH2O*(20)+SX(249)=X(1)+SX(1158) 3.125000e+24 -0.475 28.011
3585. CH2O*(20) + SX(249) ⇔ X(1) + SX(1159) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.4+5.3+9.8+12.0
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(264.353,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 261.2 to 264.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 62.43
S298 (cal/mol*K) = -10.04
G298 (kcal/mol) = 65.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(249), SX(1159); CH2O*(20), SX(1159); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 261.2 to 264.4 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(249)=X(1)+SX(1159) 3.125000e+24 -0.475 63.182
3586. CH2O*(20) + SX(249) ⇔ O*(11) + SX(1181) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.7+15.0+15.4+15.6
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(24.8172,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -8.94
S298 (cal/mol*K) = -20.62
G298 (kcal/mol) = -2.79
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(249), SX(1181); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(249)=O*(11)+SX(1181) 1.845000e+20 0.000 5.931
3587. CH2O*(20) + SX(249) ⇔ O*(11) + SX(1182) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.4+15.3+15.6+15.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(18.2929,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -12.65
S298 (cal/mol*K) = -20.71
G298 (kcal/mol) = -6.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(249), SX(1182); CH2O*(20), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(249)=O*(11)+SX(1182) 1.845000e+20 0.000 4.372
3588. O*(11) + EMEX(1183) ⇔ CH3O*(21) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.11
S298 (cal/mol*K) = -5.57
G298 (kcal/mol) = 13.77
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: EMEX(1183), SX(249); O*(11), CH3O*(21); ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+EMEX(1183)=CH3O*(21)+SX(249) 8.140000e+24 -0.274 52.199
3589. X(1) + X(1) + S(1184) ⇔ CH3O*(21) + SX(249) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -54.18
S298 (cal/mol*K) = -40.05
G298 (kcal/mol) = -42.25
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1184), SX(249); X(1), CH3O*(21); X(1), CH3O*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1184)=CH3O*(21)+SX(249) 1.500e-02 0.000 1.195 STICK
3590. X(1) + SX(1185) ⇔ CH3O*(21) + SX(249) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -51.78
S298 (cal/mol*K) = -33.13
G298 (kcal/mol) = -41.91
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1185), SX(249); SX(1185), CH3O*(21); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1185)=CH3O*(21)+SX(249) 5.420154e+21 0.043 16.108
3591. CH2O*(20) + SX(370) ⇔ CH3O*(21) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+10.3+11.2+11.7
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(51.2755,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 51.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 12.67
S298 (cal/mol*K) = -28.26
G298 (kcal/mol) = 21.09
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(249); CH2O*(20), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 51.3 kJ/mol to match endothermicity of reaction. CH2O*(20)+SX(370)=CH3O*(21)+SX(249) 1.000000e+17 0.000 12.255
3592. CH2O*(20) + DMEX(253) ⇔ CH3O*(21) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 0.16
S298 (cal/mol*K) = -25.34
G298 (kcal/mol) = 7.71
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: DMEX(253), SX(249); CH2O*(20), CH3O*(21); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+DMEX(253)=CH3O*(21)+SX(249) 2.000000e+17 0.000 0.000
3593. O*(11) + SX(1186) ⇔ CH3O2*(22) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 8.95
S298 (cal/mol*K) = 1.63
G298 (kcal/mol) = 8.47
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1186), SX(249); O*(11), CH3O2*(22); ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(1186)=CH3O2*(22)+SX(249) 8.140000e+24 -0.274 52.199
3594. X(1) + X(1) + S(1187) ⇔ CH3O2*(22) + SX(249) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -57.61
S298 (cal/mol*K) = -31.72
G298 (kcal/mol) = -48.16
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1187), SX(249); X(1), CH3O2*(22); X(1), CH3O2*(22); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1187)=CH3O2*(22)+SX(249) 1.500e-02 0.000 1.195 STICK
3595. X(1) + SX(1188) ⇔ CH3O2*(22) + SX(249) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -55.21
S298 (cal/mol*K) = -24.80
G298 (kcal/mol) = -47.82
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1188), SX(249); SX(1188), CH3O2*(22); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1188)=CH3O2*(22)+SX(249) 5.420154e+21 0.043 16.108
3596. CH2O*(20) + SX(1166) ⇔ CH3O2*(22) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -62.71
S298 (cal/mol*K) = -44.18
G298 (kcal/mol) = -49.54
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1166), SX(249); CH2O*(20), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-O] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(1166)=CH3O2*(22)+SX(249) 1.000000e+17 0.000 0.000
3597. HCOOH*(19) + SX(370) ⇔ CH3O2*(22) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+7.0+9.0+10.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(114.785,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 114.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 28.08
S298 (cal/mol*K) = -7.53
G298 (kcal/mol) = 30.33
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(249); HCOOH*(19), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 114.8 kJ/mol to match endothermicity of reaction. HCOOH*(19)+SX(370)=CH3O2*(22)+SX(249) 1.000000e+17 0.000 27.434
3598. CH2O*(20) + SX(256) ⇔ CH3O2*(22) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = -18.78
G298 (kcal/mol) = 2.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(256), SX(249); CH2O*(20), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(256)=CH3O2*(22)+SX(249) 1.000000e+17 0.000 0.000
3599. SX(184) + SX(225) ⇔ CH3O2*(22) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -5.50
S298 (cal/mol*K) = -55.66
G298 (kcal/mol) = 11.09
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(225), SX(249); SX(184), CH3O2*(22); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(184)+SX(225)=CH3O2*(22)+SX(249) 2.000000e+17 0.000 0.000
3600. OH*(12) + EMEX(1183) ⇔ CH3OH*(23) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_Single_vdW Ea raised from -10.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.09
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = -5.40
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: EMEX(1183), SX(249); OH*(12), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O-H] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -10.6 to 0.0 kJ/mol. OH*(12)+EMEX(1183)=CH3OH*(23)+SX(249) 1.000000e+17 0.000 0.000
3601. CH3OH*(23) + SX(249) ⇔ CH3O*(21) + SX(370) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0.0230049,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -0.4 to 0.0 kJ/mol. Ea raised from 0.0 to 0.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = -0.20
S298 (cal/mol*K) = -0.36
G298 (kcal/mol) = -0.09
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(249), SX(370); CH3OH*(23), CH3O*(21); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -0.4 to 0.0 kJ/mol. ! Ea raised from 0.0 to 0.0 kJ/mol to match endothermicity of reaction. CH3OH*(23)+SX(249)=CH3O*(21)+SX(370) 1.000000e+17 0.000 0.005
3602. CH3X(35) + SX(1166) ⇔ CH3OH*(23) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -146.4 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -69.96
S298 (cal/mol*K) = -27.51
G298 (kcal/mol) = -61.76
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1166), SX(249); CH3X(35), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -146.4 to 0.0 kJ/mol. CH3X(35)+SX(1166)=CH3OH*(23)+SX(249) 1.000000e+17 0.000 0.000
3603. CH3OH*(23) + SX(249) ⇔ CH3OX(49) + SX(370) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -29.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -13.89
S298 (cal/mol*K) = -0.14
G298 (kcal/mol) = -13.84
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(249), SX(370); CH3OH*(23), CH3OX(49); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -29.0 to 0.0 kJ/mol. CH3OH*(23)+SX(249)=CH3OX(49)+SX(370) 3.000000e+17 0.000 0.000
3604. CH3OH*(23) + SX(249) ⇔ H*(10) + SX(1186) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -2.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -1.26
S298 (cal/mol*K) = -1.65
G298 (kcal/mol) = -0.77
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(249), SX(1186); CH3OH*(23), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -2.6 to 0.0 kJ/mol. CH3OH*(23)+SX(249)=H*(10)+SX(1186) 3.000000e+17 0.000 0.000
3605. H*(10) + SX(1185) ⇔ CH3OH*(23) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] Euclidian distance = 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -137.2 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -65.56
S298 (cal/mol*K) = -22.09
G298 (kcal/mol) = -58.98
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1185), SX(249); H*(10), CH3OH*(23); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;Abstracting] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -137.2 to 0.0 kJ/mol. H*(10)+SX(1185)=CH3OH*(23)+SX(249) 1.000000e+17 0.000 0.000
3606. H2X(53) + SX(249) ⇔ H*(10) + SX(370) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [H-H;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_Single_vdW Ea raised from -35.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -17.03
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = -13.85
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(249), SX(370); H2X(53), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [H-H;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -35.6 to 0.0 kJ/mol. H2X(53)+SX(249)=H*(10)+SX(370) 2.000000e+17 0.000 0.000
3607. O*(11) + SX(1189) ⇔ COXX(63) + SX(249) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.3+14.5+15.5+16.0
SurfaceArrhenius(A=(5.29693e+17,'m^2/(mol*s)'), n=-0.0366667, Ea=(60.1,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction""")
H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = -2.05
G298 (kcal/mol) = -3.45
! Template reaction: Surface_Abstraction ! Flux pairs: O*(11), SX(249); SX(1189), COXX(63); ! Estimated using template [Abstracting;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction O*(11)+SX(1189)=COXX(63)+SX(249) 5.296934e+21 -0.037 14.364
3608. CH2O*(20) + SX(293) ⇔ COXX(63) + SX(249) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.4+15.3+15.6+15.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(18.3333,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -12.63
S298 (cal/mol*K) = -20.54
G298 (kcal/mol) = -6.51
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(293), SX(249); CH2O*(20), COXX(63); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(293)=COXX(63)+SX(249) 1.845000e+20 0.000 4.382
3609. X(1) + SX(1190) ⇔ COXX(63) + SX(249) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -7.63
S298 (cal/mol*K) = -2.38
G298 (kcal/mol) = -6.92
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1190), SX(249); SX(1190), COXX(63); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1190)=COXX(63)+SX(249) 1.460000e+24 -0.213 12.978
3610. CHOX2(64) + SX(1166) ⇔ SX(56) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -122.62
S298 (cal/mol*K) = -36.16
G298 (kcal/mol) = -111.85
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1166), SX(249); CHOX2(64), SX(56); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(1166)=SX(56)+SX(249) 4.070000e+24 -0.274 52.199
3611. HOCOXX(65) + SX(370) ⇔ SX(56) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -42.05
S298 (cal/mol*K) = -12.42
G298 (kcal/mol) = -38.35
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(249); HOCOXX(65), SX(56); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW HOCOXX(65)+SX(370)=SX(56)+SX(249) 4.070000e+24 -0.274 52.199
3612. CHOX2(64) + SX(249) ⇔ O*(11) + SX(1191) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -16.59
S298 (cal/mol*K) = 1.34
G298 (kcal/mol) = -16.99
! Template reaction: Surface_Abstraction ! Flux pairs: SX(249), O*(11); CHOX2(64), SX(1191); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(64)+SX(249)=O*(11)+SX(1191) 1.390000e+21 0.101 4.541
3613. COXX(63) + SX(370) ⇔ CHOX2(64) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 29.38
S298 (cal/mol*K) = -7.74
G298 (kcal/mol) = 31.69
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(249); COXX(63), CHOX2(64); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*#C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW COXX(63)+SX(370)=CHOX2(64)+SX(249) 4.070000e+24 -0.274 52.199
3614. X(1) + SX(1192) ⇔ CHOX2(64) + SX(249) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.6+5.4+10.1+12.4
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(270.031,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 64.54
S298 (cal/mol*K) = 2.13
G298 (kcal/mol) = 63.90
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1192), SX(249); SX(1192), CHOX2(64); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1192)=CHOX2(64)+SX(249) 1.460000e+24 -0.213 64.539
3615. O*(11) + SX(1193) ⇔ CH3OX(49) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 2.77
S298 (cal/mol*K) = -21.86
G298 (kcal/mol) = 9.28
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1193), SX(249); O*(11), CH3OX(49); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(1193)=CH3OX(49)+SX(249) 1.405000e+24 -0.101 22.156
3616. CH2X(36) + SX(1166) ⇔ CH3OX(49) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -90.35
S298 (cal/mol*K) = -30.30
G298 (kcal/mol) = -81.32
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1166), SX(249); CH2X(36), CH3OX(49); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2X(36)+SX(1166)=CH3OX(49)+SX(249) 4.070000e+24 -0.274 52.199
3617. CH2OX(57) + SX(370) ⇔ CH3OX(49) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -13.13
S298 (cal/mol*K) = -9.39
G298 (kcal/mol) = -10.34
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(249); CH2OX(57), CH3OX(49); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2OX(57)+SX(370)=CH3OX(49)+SX(249) 4.070000e+24 -0.274 52.199
3618. X(1) + X(1) + S(1194) ⇔ CH3OX(49) + SX(249) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -9.73
S298 (cal/mol*K) = -38.01
G298 (kcal/mol) = 1.59
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1194), SX(249); X(1), CH3OX(49); X(1), CH3OX(49); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1194)=CH3OX(49)+SX(249) 7.500e-03 0.000 1.195 STICK
3619. X(1) + SX(1186) ⇔ CH3OX(49) + SX(249) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 1.36
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = 4.09
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1186), SX(249); SX(1186), CH3OX(49); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1186)=CH3OX(49)+SX(249) 5.420154e+21 0.043 16.108
3620. CH2O*(20) + SX(370) ⇔ CH3OX(49) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.01
S298 (cal/mol*K) = -28.04
G298 (kcal/mol) = 7.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(249); CH2O*(20), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(370)=CH3OX(49)+SX(249) 1.000000e+17 0.000 0.000 DUPLICATE
3621. CH2O*(20) + SX(370) ⇔ CH3OX(49) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.01
S298 (cal/mol*K) = -28.04
G298 (kcal/mol) = 7.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(249); CH2O*(20), CH3OX(49); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(370)=CH3OX(49)+SX(249) 1.000000e+17 0.000 0.000 DUPLICATE
3622. CHOX2(64) + SX(370) ⇔ CH2OX2(55) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.78
S298 (cal/mol*K) = -7.29
G298 (kcal/mol) = 12.95
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(249); CHOX2(64), CH2OX2(55); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(370)=CH2OX2(55)+SX(249) 4.070000e+24 -0.274 52.199
3623. SX(387) + SX(249) ⇔ X(1) + SX(1195) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.8-3.2+3.7+7.2
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(395.052,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 390.1 to 395.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.23
S298 (cal/mol*K) = -1.10
G298 (kcal/mol) = 93.56
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(249), SX(1195); SX(387), SX(1195); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 390.1 to 395.1 kJ/mol to match endothermicity of reaction. SX(387)+SX(249)=X(1)+SX(1195) 3.048000e+21 0.000 94.420
3624. SX(249) + SX(421) ⇔ X(1) + SX(1196) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.1-3.2+3.8+7.3
SurfaceArrhenius(A=(6.096e+17,'m^2/(mol*s)'), n=0, Ea=(401.25,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_Beta Ea raised from 393.0 to 401.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.93
S298 (cal/mol*K) = -2.20
G298 (kcal/mol) = 94.59
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(249), SX(1196); SX(421), SX(1196); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_Beta ! Ea raised from 393.0 to 401.3 kJ/mol to match endothermicity of reaction. SX(249)+SX(421)=X(1)+SX(1196) 6.096000e+21 0.000 95.901
3625. O*(11) + SX(1197) ⇔ SX(213) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -2.11
S298 (cal/mol*K) = -19.13
G298 (kcal/mol) = 3.59
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1197), SX(213); O*(11), SX(249); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(1197)=SX(213)+SX(249) 1.405000e+24 -0.101 22.156
3626. CO*(14) + SX(1186) ⇔ SX(213) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.06
S298 (cal/mol*K) = -1.86
G298 (kcal/mol) = 10.62
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1186), SX(213); CO*(14), SX(249); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+SX(1186)=SX(213)+SX(249) 4.070000e+24 -0.274 52.199
3627. X(1) + X(1) + S(1198) ⇔ SX(213) + SX(249) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.97
S298 (cal/mol*K) = -36.83
G298 (kcal/mol) = 9.01
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1198), SX(213); X(1), SX(249); X(1), SX(249); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1198)=SX(213)+SX(249) 7.500e-03 0.000 1.195 STICK
3628. SX(213) + SX(249) ⇔ X(1) + SX(1199) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.7-4.1+3.1+6.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(413.077,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 408.2 to 413.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.56
S298 (cal/mol*K) = -1.38
G298 (kcal/mol) = 97.97
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(249), SX(1199); SX(213), SX(1199); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 408.2 to 413.1 kJ/mol to match endothermicity of reaction. SX(213)+SX(249)=X(1)+SX(1199) 3.048000e+21 0.000 98.728
3629. X(1) + SX(1200) ⇔ SX(213) + SX(249) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 9.12
S298 (cal/mol*K) = -8.00
G298 (kcal/mol) = 11.51
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1200), SX(249); SX(1200), SX(213); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1200)=SX(213)+SX(249) 5.420154e+21 0.043 16.108
3630. SX(418) + SX(1166) ⇔ SX(213) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-O] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -76.90
S298 (cal/mol*K) = -33.52
G298 (kcal/mol) = -66.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1166), SX(213); SX(418), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-O] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(418)+SX(1166)=SX(213)+SX(249) 1.000000e+17 0.000 0.000
3631. SX(494) + SX(370) ⇔ SX(213) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -25.85
S298 (cal/mol*K) = -12.17
G298 (kcal/mol) = -22.22
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(494), SX(213); SX(370), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW SX(494)+SX(370)=SX(213)+SX(249) 1.000000e+17 0.000 0.000
3632. CH2O*(20) + SX(518) ⇔ SX(213) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -6.12
S298 (cal/mol*K) = -25.18
G298 (kcal/mol) = 1.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(518), SX(213); CH2O*(20), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(518)=SX(213)+SX(249) 1.000000e+17 0.000 0.000
3633. SX(225) + SX(227) ⇔ SX(213) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -12.95
S298 (cal/mol*K) = -36.77
G298 (kcal/mol) = -1.99
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(227), SX(213); SX(225), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(227)=SX(213)+SX(249) 1.000000e+17 0.000 0.000
3634. O*(11) + SX(1201) ⇔ SX(206) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.53
S298 (cal/mol*K) = -16.94
G298 (kcal/mol) = 5.58
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1201), SX(206); O*(11), SX(249); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(1201)=SX(206)+SX(249) 1.405000e+24 -0.101 22.156
3635. CO*(14) + SX(759) ⇔ SX(206) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.17
S298 (cal/mol*K) = -1.65
G298 (kcal/mol) = 30.66
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(759), SX(206); CO*(14), SX(249); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C=R;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+SX(759)=SX(206)+SX(249) 4.070000e+24 -0.274 52.199
3636. X(1) + X(1) + S(1202) ⇔ SX(206) + SX(249) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -3.06
S298 (cal/mol*K) = -34.60
G298 (kcal/mol) = 7.26
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1202), SX(206); X(1), SX(249); X(1), SX(249); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1202)=SX(206)+SX(249) 7.500e-03 0.000 1.195 STICK
3637. SX(206) + SX(249) ⇔ X(1) + SX(1203) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.5+0.5+6.2+9.0
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(324.957,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 317.2 to 325.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.81
S298 (cal/mol*K) = 1.63
G298 (kcal/mol) = 75.32
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(249), SX(1203); SX(206), SX(1203); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 317.2 to 325.0 kJ/mol to match endothermicity of reaction. SX(206)+SX(249)=X(1)+SX(1203) 3.048000e+21 0.000 77.667
3638. X(1) + SX(1204) ⇔ SX(206) + SX(249) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 8.03
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = 9.75
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1204), SX(249); SX(1204), SX(206); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1204)=SX(206)+SX(249) 5.420154e+21 0.043 16.108
3639. C2O2X(205) + SX(370) ⇔ SX(206) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -60.68
S298 (cal/mol*K) = -51.56
G298 (kcal/mol) = -45.32
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: C2O2X(205), SX(206); SX(370), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW C2O2X(205)+SX(370)=SX(206)+SX(249) 2.000000e+17 0.000 0.000
3640. CH2O*(20) + SX(568) ⇔ SX(206) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -12.17
S298 (cal/mol*K) = -44.90
G298 (kcal/mol) = 1.21
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(568), SX(206); CH2O*(20), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(568)=SX(206)+SX(249) 1.000000e+17 0.000 0.000
3641. SX(219) + SX(225) ⇔ SX(206) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -12.01
S298 (cal/mol*K) = -43.17
G298 (kcal/mol) = 0.85
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(219), SX(206); SX(225), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(219)+SX(225)=SX(206)+SX(249) 2.000000e+17 0.000 0.000
3642. CH3X(35) + SX(370) ⇔ CH4X(66) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -9.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -4.58
S298 (cal/mol*K) = 12.05
G298 (kcal/mol) = -8.17
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(370), SX(249); CH3X(35), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -9.6 to 0.0 kJ/mol. CH3X(35)+SX(370)=CH4X(66)+SX(249) 1.000000e+17 0.000 0.000
3643. H*(10) + EMEX(1183) ⇔ CH4X(66) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -11.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -5.58
S298 (cal/mol*K) = 18.08
G298 (kcal/mol) = -10.96
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: EMEX(1183), SX(249); H*(10), CH4X(66); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -11.7 to 0.0 kJ/mol. H*(10)+EMEX(1183)=CH4X(66)+SX(249) 1.000000e+17 0.000 0.000
3644. O*(11) + SX(1205) ⇔ CH3X(35) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+14.9+16.6+17.5
SurfaceArrhenius(A=(2.81e+20,'m^2/(mol*s)'), n=-0.101, Ea=(100.232,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 23.96
S298 (cal/mol*K) = -14.25
G298 (kcal/mol) = 28.20
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1205), SX(249); O*(11), CH3X(35); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(1205)=CH3X(35)+SX(249) 2.810000e+24 -0.101 23.956
3645. CH2X(36) + SX(370) ⇔ CH3X(35) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -6.50
S298 (cal/mol*K) = -2.65
G298 (kcal/mol) = -5.71
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(249); CH2X(36), CH3X(35); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW CH2X(36)+SX(370)=CH3X(35)+SX(249) 4.070000e+24 -0.274 52.199
3646. X(1) + X(1) + EME(1206) ⇔ CH3X(35) + SX(249) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(7.9179,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 1.89
S298 (cal/mol*K) = -33.48
G298 (kcal/mol) = 11.87
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: EME(1206), SX(249); X(1), CH3X(35); X(1), CH3X(35); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+EME(1206)=CH3X(35)+SX(249) 7.500e-03 0.000 1.892 STICK
3647. X(1) + EMEX(1183) ⇔ CH3X(35) + SX(249) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 12.98
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = 14.37
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: EMEX(1183), SX(249); EMEX(1183), CH3X(35); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+EMEX(1183)=CH3X(35)+SX(249) 5.420154e+21 0.043 16.108
3648. CH2O*(20) + C2H6X(599) ⇔ CH3X(35) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+10.4+11.3+11.8
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(56.4024,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 56.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.77
S298 (cal/mol*K) = -32.13
G298 (kcal/mol) = 24.35
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: C2H6X(599), SX(249); CH2O*(20), CH3X(35); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 56.4 kJ/mol to match endothermicity of reaction. CH2O*(20)+C2H6X(599)=CH3X(35)+SX(249) 2.000000e+17 0.000 13.481
3649. SX(249) + SX(440) ⇔ O*(11) + SX(1207) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.37
S298 (cal/mol*K) = 0.59
G298 (kcal/mol) = -17.54
! Template reaction: Surface_Abstraction ! Flux pairs: SX(249), O*(11); SX(440), SX(1207); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction SX(249)+SX(440)=O*(11)+SX(1207) 1.390000e+21 0.101 4.541
3650. CH2O*(20) + SX(656) ⇔ SX(249) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.5+13.4+14.3+14.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(55.2122,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 8.36
S298 (cal/mol*K) = -20.36
G298 (kcal/mol) = 14.43
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(656), SX(440); CH2O*(20), SX(249); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(656)=SX(249)+SX(440) 1.845000e+20 0.000 13.196
3651. SX(225) + SX(446) ⇔ SX(249) + SX(440) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.2+14.2+14.9+15.2
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(39.1225,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] Euclidian distance = 2.8284271247461903 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -0.80
S298 (cal/mol*K) = -35.46
G298 (kcal/mol) = 9.77
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(446), SX(440); SX(225), SX(249); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-H] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(446)=SX(249)+SX(440) 1.845000e+20 0.000 9.350
3652. X(1) + SX(1208) ⇔ SX(249) + SX(440) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.2+5.1+9.9+12.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(275.574,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 65.86
S298 (cal/mol*K) = 1.26
G298 (kcal/mol) = 65.49
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1208), SX(249); SX(1208), SX(440); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1208)=SX(249)+SX(440) 1.460000e+24 -0.213 65.864
3653. SX(249) + SX(440) ⇔ X(1) + SX(1209) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.2-3.4+3.6+7.1
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(398.98,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 393.0 to 399.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.93
S298 (cal/mol*K) = 3.61
G298 (kcal/mol) = 92.86
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(249), SX(1209); SX(440), SX(1209); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 393.0 to 399.0 kJ/mol to match endothermicity of reaction. SX(249)+SX(440)=X(1)+SX(1209) 3.048000e+21 0.000 95.358
3654. SX(62) + SX(249) ⇔ HCOO*(17) + EMEX(1183) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_Single_vdW Ea raised from -19.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.40
S298 (cal/mol*K) = -7.37
G298 (kcal/mol) = -7.20
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), EMEX(1183); SX(249), HCOO*(17); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;*O] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -19.7 to 0.0 kJ/mol. SX(62)+SX(249)=HCOO*(17)+EMEX(1183) 1.000000e+17 0.000 0.000
3655. CH3O*(21) + SX(759) ⇔ SX(62) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_Single_vdW Ea raised from -1.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.53
S298 (cal/mol*K) = 1.22
G298 (kcal/mol) = -0.89
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(759), SX(62); CH3O*(21), SX(249); ! Estimated using template [Donating;Abstracting] for rate rule [O-C=R;*O] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -1.1 to 0.0 kJ/mol. CH3O*(21)+SX(759)=SX(62)+SX(249) 1.000000e+17 0.000 0.000
3656. CH3X(35) + SX(1174) ⇔ SX(62) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -108.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -51.61
S298 (cal/mol*K) = -25.00
G298 (kcal/mol) = -44.16
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1174), SX(62); CH3X(35), SX(249); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -108.0 to 0.0 kJ/mol. CH3X(35)+SX(1174)=SX(62)+SX(249) 1.000000e+17 0.000 0.000
3657. SX(62) + SX(249) ⇔ SX(59) + SX(370) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.5+13.5+13.5+13.5
SurfaceArrhenius(A=(3e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -19.9 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -9.52
S298 (cal/mol*K) = 0.55
G298 (kcal/mol) = -9.69
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(59); SX(249), SX(370); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -19.9 to 0.0 kJ/mol. SX(62)+SX(249)=SX(59)+SX(370) 3.000000e+17 0.000 0.000
3658. HCO*(16) + SX(1185) ⇔ SX(62) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -134.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -64.12
S298 (cal/mol*K) = -25.98
G298 (kcal/mol) = -56.38
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1185), SX(62); HCO*(16), SX(249); ! Estimated using template [Donating;Abstracting] for rate rule [O-O;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -134.1 to 0.0 kJ/mol. HCO*(16)+SX(1185)=SX(62)+SX(249) 1.000000e+17 0.000 0.000
3659. SX(60) + SX(370) ⇔ SX(62) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from -17.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -8.42
S298 (cal/mol*K) = -9.31
G298 (kcal/mol) = -5.64
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(60), SX(62); SX(370), SX(249); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C=R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -17.6 to 0.0 kJ/mol. SX(60)+SX(370)=SX(62)+SX(249) 1.000000e+17 0.000 0.000
3660. H*(10) + SX(1210) ⇔ SX(62) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -2.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -0.93
S298 (cal/mol*K) = 2.91
G298 (kcal/mol) = -1.80
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1210), SX(62); H*(10), SX(249); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -2.0 to 0.0 kJ/mol. H*(10)+SX(1210)=SX(62)+SX(249) 1.000000e+17 0.000 0.000
3661. SX(62) + SX(249) ⇔ H*(10) + SX(1211) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -22.3 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.68
S298 (cal/mol*K) = -1.52
G298 (kcal/mol) = -10.23
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(62), SX(1211); SX(249), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -22.3 to 0.0 kJ/mol. SX(62)+SX(249)=H*(10)+SX(1211) 1.000000e+17 0.000 0.000
3662. SX(62) + SX(249) ⇔ X(1) + SX(1162) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 14.44
S298 (cal/mol*K) = 3.03
G298 (kcal/mol) = 13.53
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(249), SX(1162); SX(62), SX(1162); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(62)+SX(249)=X(1)+SX(1162) 3.125000e+24 -0.475 28.011
3663. SX(62) + SX(249) ⇔ X(1) + SX(1163) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.1+1.4+7.2+10.1
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(338.26,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 334.3 to 338.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 79.90
S298 (cal/mol*K) = 0.48
G298 (kcal/mol) = 79.76
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(249), SX(1163); SX(62), SX(1163); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 334.3 to 338.3 kJ/mol to match endothermicity of reaction. SX(62)+SX(249)=X(1)+SX(1163) 3.125000e+24 -0.475 80.846
3664. SX(62) + SX(249) ⇔ O*(11) + SX(1212) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.4+13.8+14.6+15.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(46.555,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 3.43
S298 (cal/mol*K) = -1.72
G298 (kcal/mol) = 3.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(1212); SX(249), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(62)+SX(249)=O*(11)+SX(1212) 1.845000e+20 0.000 11.127
3665. SX(62) + SX(249) ⇔ O*(11) + SX(1213) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+10.7+12.6+13.5
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(105.821,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW Ea raised from 102.2 to 105.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.42
S298 (cal/mol*K) = -4.04
G298 (kcal/mol) = 25.63
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(62), SX(1213); SX(249), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 102.2 to 105.8 kJ/mol to match endothermicity of reaction. SX(62)+SX(249)=O*(11)+SX(1213) 1.845000e+20 0.000 25.292
3666. CHOX2(64) + SX(1185) ⇔ SX(58) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -116.85
S298 (cal/mol*K) = -34.04
G298 (kcal/mol) = -106.71
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1185), SX(58); CHOX2(64), SX(249); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CHOX2(64)+SX(1185)=SX(58)+SX(249) 4.070000e+24 -0.274 52.199
3667. SX(294) + SX(370) ⇔ SX(58) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -43.38
S298 (cal/mol*K) = -13.21
G298 (kcal/mol) = -39.44
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(294), SX(58); SX(370), SX(249); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW SX(294)+SX(370)=SX(58)+SX(249) 4.070000e+24 -0.274 52.199
3668. HOCOXX(65) + SX(249) ⇔ O*(11) + SX(1214) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -67.69
S298 (cal/mol*K) = -4.94
G298 (kcal/mol) = -66.22
! Template reaction: Surface_Abstraction ! Flux pairs: SX(249), O*(11); HOCOXX(65), SX(1214); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOXX(65)+SX(249)=O*(11)+SX(1214) 1.390000e+21 0.101 4.541
3669. COXX(63) + SX(1166) ⇔ HOCOXX(65) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -51.19
S298 (cal/mol*K) = -31.48
G298 (kcal/mol) = -41.81
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1166), SX(249); COXX(63), HOCOXX(65); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW COXX(63)+SX(1166)=HOCOXX(65)+SX(249) 4.070000e+24 -0.274 52.199
3670. CH2O*(20) + SX(822) ⇔ HOCOXX(65) + SX(249) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.6+3.3+7.6+9.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(247.451,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 59.14
S298 (cal/mol*K) = -14.52
G298 (kcal/mol) = 63.47
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(822), SX(249); CH2O*(20), HOCOXX(65); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(20)+SX(822)=HOCOXX(65)+SX(249) 1.845000e+20 0.000 59.142
3671. X(1) + SX(1215) ⇔ HOCOXX(65) + SX(249) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.5+5.0+9.8+12.2
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(278.914,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 66.66
S298 (cal/mol*K) = 2.97
G298 (kcal/mol) = 65.78
! Template reaction: Surface_Dissociation ! Flux pairs: SX(1215), SX(249); SX(1215), HOCOXX(65); ! Estimated using an average for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(1215)=HOCOXX(65)+SX(249) 1.460000e+24 -0.213 66.662
3672. SX(225) + SX(249) ⇔ CH3X(35) + SX(759) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -22.1 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -10.58
S298 (cal/mol*K) = -19.53
G298 (kcal/mol) = -4.76
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(249), SX(759); SX(225), CH3X(35); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -22.1 to 0.0 kJ/mol. SX(225)+SX(249)=CH3X(35)+SX(759) 1.000000e+17 0.000 0.000
3673. SX(869) + SX(370) ⇔ SX(225) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+12.3+12.5+12.6
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(14.315,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_Single_vdW Ea raised from 8.9 to 14.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.24
S298 (cal/mol*K) = 15.23
G298 (kcal/mol) = -0.30
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(370), SX(249); SX(869), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [O-H;*C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_Single_vdW ! Ea raised from 8.9 to 14.3 kJ/mol to match endothermicity of reaction. SX(869)+SX(370)=SX(225)+SX(249) 1.000000e+17 0.000 3.421
3674. SX(225) + SX(249) ⇔ HCO*(16) + EMEX(1183) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_Single_vdW Ea raised from -24.6 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -11.76
S298 (cal/mol*K) = -20.81
G298 (kcal/mol) = -5.56
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(249), EMEX(1183); SX(225), HCO*(16); ! Estimated using template [Donating;Abstracting] for rate rule [C-C;*O] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -24.6 to 0.0 kJ/mol. SX(225)+SX(249)=HCO*(16)+EMEX(1183) 1.000000e+17 0.000 0.000
3675. SX(225) + SX(249) ⇔ SX(211) + SX(370) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] Euclidian distance = 1.4142135623730951 family: Surface_Abstraction_Single_vdW Ea raised from -60.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -28.70
S298 (cal/mol*K) = -17.51
G298 (kcal/mol) = -23.49
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(249), SX(370); SX(225), SX(211); ! Estimated using template [Donating;Abstracting] for rate rule [C-R;*O] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -60.0 to 0.0 kJ/mol. SX(225)+SX(249)=SX(211)+SX(370) 1.000000e+17 0.000 0.000
3676. H*(10) + SX(1216) ⇔ SX(225) + SX(249) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] Euclidian distance = 3.0 family: Surface_Abstraction_Single_vdW Ea raised from -6.7 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -3.19
S298 (cal/mol*K) = 21.34
G298 (kcal/mol) = -9.55
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(1216), SX(249); H*(10), SX(225); ! Estimated using template [Donating;Abstracting] for rate rule [O-C-3R;Abstracting] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -6.7 to 0.0 kJ/mol. H*(10)+SX(1216)=SX(225)+SX(249) 1.000000e+17 0.000 0.000
3677. SX(225) + SX(249) ⇔ H*(10) + SX(1217) Surface_Abstraction_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] Euclidian distance = 1.0 family: Surface_Abstraction_Single_vdW Ea raised from -56.0 to 0.0 kJ/mol.""")
H298 (kcal/mol) = -26.76
S298 (cal/mol*K) = -23.35
G298 (kcal/mol) = -19.80
! Template reaction: Surface_Abstraction_Single_vdW ! Flux pairs: SX(249), SX(1217); SX(225), H*(10); ! Estimated using template [Donating;Abstracting] for rate rule [Donating;*O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_Single_vdW ! Ea raised from -56.0 to 0.0 kJ/mol. SX(225)+SX(249)=H*(10)+SX(1217) 1.000000e+17 0.000 0.000
3678. SX(225) + SX(249) ⇔ X(1) + SX(1218) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+12.9+14.9+15.9
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(117.2,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] Euclidian distance = 2.23606797749979 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -11.77
S298 (cal/mol*K) = -21.34
G298 (kcal/mol) = -5.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(249), SX(1218); SX(225), SX(1218); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;O*] ! Euclidian distance = 2.23606797749979 ! family: Surface_Addition_Single_vdW SX(225)+SX(249)=X(1)+SX(1218) 3.125000e+24 -0.475 28.011
3679. SX(225) + SX(249) ⇔ X(1) + SX(1219) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.8+6.5+10.6+12.7
SurfaceArrhenius(A=(3.125e+20,'m^2/(mol*s)'), n=-0.475, Ea=(239.759,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.4142135623730951 family: Surface_Addition_Single_vdW Ea raised from 233.4 to 239.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.79
S298 (cal/mol*K) = -22.76
G298 (kcal/mol) = 62.57
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(249), SX(1219); SX(225), SX(1219); ! Estimated using template [C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.4142135623730951 ! family: Surface_Addition_Single_vdW ! Ea raised from 233.4 to 239.8 kJ/mol to match endothermicity of reaction. SX(225)+SX(249)=X(1)+SX(1219) 3.125000e+24 -0.475 57.304
3680. SX(225) + SX(249) ⇔ O*(11) + SX(1220) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+15.4+15.7+15.8
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(16.6225,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 2.23606797749979 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -13.60
S298 (cal/mol*K) = -36.44
G298 (kcal/mol) = -2.74
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(249), SX(1220); SX(225), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(249)=O*(11)+SX(1220) 1.845000e+20 0.000 3.973
3681. SX(225) + SX(249) ⇔ O*(11) + SX(1221) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.6+15.9+16.0+16.1
SurfaceArrhenius(A=(1.845e+16,'m^2/(mol*s)'), n=0, Ea=(6.7524,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -19.22
S298 (cal/mol*K) = -36.06
G298 (kcal/mol) = -8.47
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Flux pairs: SX(249), SX(1221); SX(225), O*(11); ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW SX(225)+SX(249)=O*(11)+SX(1221) 1.845000e+20 0.000 1.614
3682. CHOX2(64) + EMEX(1183) ⇔ SX(351) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -7.40
S298 (cal/mol*K) = -4.73
G298 (kcal/mol) = -5.99
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: EMEX(1183), SX(249); CHOX2(64), SX(351); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CHOX2(64)+EMEX(1183)=SX(351)+SX(249) 4.070000e+24 -0.274 52.199
3683. SX(293) + SX(370) ⇔ SX(351) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.54
S298 (cal/mol*K) = -8.02
G298 (kcal/mol) = 11.93
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(249); SX(293), SX(351); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW SX(293)+SX(370)=SX(351)+SX(249) 4.070000e+24 -0.274 52.199
3684. O*(11) + SX(1222) ⇔ SX(249) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 3.12
S298 (cal/mol*K) = -19.76
G298 (kcal/mol) = 9.00
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1222), SX(870); O*(11), SX(249); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(1222)=SX(249)+SX(870) 1.405000e+24 -0.101 22.156
3685. C2H4X(868) + SX(1166) ⇔ SX(249) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -90.17
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = -82.03
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1166), SX(870); C2H4X(868), SX(249); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-O;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW C2H4X(868)+SX(1166)=SX(249)+SX(870) 4.070000e+24 -0.274 52.199
3686. CH2OX(57) + EMEX(1183) ⇔ SX(249) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -26.80
S298 (cal/mol*K) = -5.58
G298 (kcal/mol) = -25.14
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: EMEX(1183), SX(870); CH2OX(57), SX(249); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CH2OX(57)+EMEX(1183)=SX(249)+SX(870) 4.070000e+24 -0.274 52.199
3687. SX(1024) + SX(370) ⇔ SX(249) + SX(870) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] Euclidian distance = 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -49.97
S298 (cal/mol*K) = -10.01
G298 (kcal/mol) = -46.98
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(370), SX(870); SX(1024), SX(249); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-R;*=C-2R] ! Euclidian distance = 3.0 ! family: Surface_Abstraction_vdW SX(1024)+SX(370)=SX(249)+SX(870) 4.070000e+24 -0.274 52.199
3688. X(1) + X(1) + S(1223) ⇔ SX(249) + SX(870) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -8.85
S298 (cal/mol*K) = -40.72
G298 (kcal/mol) = 3.28
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1223), SX(870); X(1), SX(249); X(1), SX(249); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1223)=SX(249)+SX(870) 7.500e-03 0.000 1.195 STICK
3689. X(1) + SX(1224) ⇔ SX(249) + SX(870) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 2.24
S298 (cal/mol*K) = -11.89
G298 (kcal/mol) = 5.78
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1224), SX(249); SX(1224), SX(870); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1224)=SX(249)+SX(870) 5.420154e+21 0.043 16.108
3690. SX(225) + SX(370) ⇔ SX(249) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -7.00
S298 (cal/mol*K) = -40.79
G298 (kcal/mol) = 5.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(870); SX(225), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [2R-C=O;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(370)=SX(249)+SX(870) 1.000000e+17 0.000 0.000 DUPLICATE
3691. SX(1023) + SX(370) ⇔ SX(249) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -6.58
S298 (cal/mol*K) = -13.76
G298 (kcal/mol) = -2.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(870); SX(1023), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW SX(1023)+SX(370)=SX(249)+SX(870) 1.000000e+17 0.000 0.000
3692. CH2O*(20) + SX(1045) ⇔ SX(249) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -1.20
S298 (cal/mol*K) = -24.92
G298 (kcal/mol) = 6.23
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1045), SX(870); CH2O*(20), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(1045)=SX(249)+SX(870) 2.000000e+17 0.000 0.000
3693. SX(225) + SX(370) ⇔ SX(249) + SX(870) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+13.3+13.3+13.3
SurfaceArrhenius(A=(2e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -7.00
S298 (cal/mol*K) = -40.79
G298 (kcal/mol) = 5.15
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(870); SX(225), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(370)=SX(249)+SX(870) 2.000000e+17 0.000 0.000 DUPLICATE
3694. O*(11) + SX(1225) ⇔ SX(249) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+15.0+16.6+17.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(92.7,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-C;*=O] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 1.56
S298 (cal/mol*K) = -14.76
G298 (kcal/mol) = 5.96
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1225), SX(1035); O*(11), SX(249); ! Estimated using template [C-R;*=O] for rate rule [C-C;*=O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW O*(11)+SX(1225)=SX(249)+SX(1035) 1.405000e+24 -0.101 22.156
3695. CO*(14) + SX(1224) ⇔ SX(249) + SX(1035) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.9+8.4+12.1+14.0
SurfaceArrhenius(A=(4.07e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] Euclidian distance = 3.605551275463989 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.34
S298 (cal/mol*K) = 0.22
G298 (kcal/mol) = 12.27
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1224), SX(1035); CO*(14), SX(249); ! Estimated using template [O-R;Adsorbate1] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Abstraction_vdW CO*(14)+SX(1224)=SX(249)+SX(1035) 4.070000e+24 -0.274 52.199
3696. X(1) + X(1) + S(1226) ⇔ SX(249) + SX(1035) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.0075, n=0, Ea=(7.15117,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 1.71
S298 (cal/mol*K) = -32.46
G298 (kcal/mol) = 11.38
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1226), SX(1035); X(1), SX(249); X(1), SX(249); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1226)=SX(249)+SX(1035) 7.500e-03 0.000 1.709 STICK
3697. SX(249) + SX(1035) ⇔ X(1) + SX(1227) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -25.6-4.0+3.1+6.7
SurfaceArrhenius(A=(3.048e+17,'m^2/(mol*s)'), n=0, Ea=(412.061,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 4.123105625617661 family: Surface_Dissociation_Beta Ea raised from 407.3 to 412.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 97.35
S298 (cal/mol*K) = -8.56
G298 (kcal/mol) = 99.90
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(249), SX(1227); SX(1035), SX(1227); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 4.123105625617661 ! family: Surface_Dissociation_Beta ! Ea raised from 407.3 to 412.1 kJ/mol to match endothermicity of reaction. SX(249)+SX(1035)=X(1)+SX(1227) 3.048000e+21 0.000 98.485
3698. X(1) + SX(1228) ⇔ SX(249) + SX(1035) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = 12.80
S298 (cal/mol*K) = -3.63
G298 (kcal/mol) = 13.88
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1228), SX(249); SX(1228), SX(1035); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1228)=SX(249)+SX(1035) 5.420154e+21 0.043 16.108
3699. SX(1166) + SX(1080) ⇔ SX(249) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-O] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -91.39
S298 (cal/mol*K) = -55.34
G298 (kcal/mol) = -74.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1080), SX(1035); SX(1166), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-O] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW SX(1166)+SX(1080)=SX(249)+SX(1035) 1.000000e+17 0.000 0.000
3700. SX(494) + EMEX(1183) ⇔ SX(249) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-C-3R] Euclidian distance = 4.242640687119285 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -38.12
S298 (cal/mol*K) = -3.58
G298 (kcal/mol) = -37.06
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: EMEX(1183), SX(1035); SX(494), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-C-3R] ! Euclidian distance = 4.242640687119285 ! family: Surface_Dual_Adsorption_vdW SX(494)+EMEX(1183)=SX(249)+SX(1035) 1.000000e+17 0.000 0.000
3701. SX(370) + SX(1081) ⇔ SX(249) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -28.01
S298 (cal/mol*K) = -28.66
G298 (kcal/mol) = -19.47
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1081), SX(1035); SX(370), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [C=C;O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW SX(370)+SX(1081)=SX(249)+SX(1035) 1.000000e+17 0.000 0.000
3702. CH2O*(20) + SX(1069) ⇔ SX(249) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -2.45
S298 (cal/mol*K) = -20.81
G298 (kcal/mol) = 3.75
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1069), SX(1035); CH2O*(20), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+SX(1069)=SX(249)+SX(1035) 1.000000e+17 0.000 0.000
3703. SX(225) + SX(1039) ⇔ SX(249) + SX(1035) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = -35.91
G298 (kcal/mol) = -0.90
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(1039), SX(1035); SX(225), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;C-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW SX(225)+SX(1039)=SX(249)+SX(1035) 1.000000e+17 0.000 0.000
3704. O*(11) + SX(1229) ⇔ SX(249) + SX(249) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+8.7+12.4+14.3
SurfaceArrhenius(A=(8.14e+20,'m^2/(mol*s)'), n=-0.274, Ea=(218.4,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 12.15
S298 (cal/mol*K) = -4.33
G298 (kcal/mol) = 13.44
! Template reaction: Surface_Abstraction_vdW ! Flux pairs: SX(1229), SX(249); O*(11), SX(249); ! Estimated using template [O-R;*=O] for rate rule [O-C-3R;*=O] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+SX(1229)=SX(249)+SX(249) 8.140000e+24 -0.274 52.199
3705. X(1) + X(1) + S(1230) ⇔ SX(249) + SX(249) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.015, n=0, Ea=(5,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -54.42
S298 (cal/mol*K) = -39.06
G298 (kcal/mol) = -42.78
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(1230), SX(249); X(1), SX(249); X(1), SX(249); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(1230)=SX(249)+SX(249) 1.500e-02 0.000 1.195 STICK
3706. X(1) + SX(1231) ⇔ SX(249) + SX(249) Surface_Dissociation_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+14.3+15.5+16.1
SurfaceArrhenius(A=(5.42015e+17,'m^2/(mol*s)'), n=0.0435, Ea=(67.395,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Combined;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation_vdW""")
H298 (kcal/mol) = -52.02
S298 (cal/mol*K) = -32.14
G298 (kcal/mol) = -42.44
! Template reaction: Surface_Dissociation_vdW ! Flux pairs: SX(1231), SX(249); SX(1231), SX(249); ! Estimated using an average for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation_vdW X(1)+SX(1231)=SX(249)+SX(249) 5.420154e+21 0.043 16.108
3707. CH2O*(20) + EMEX(1183) ⇔ SX(249) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.0+13.0+13.0+13.0
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] Euclidian distance = 3.605551275463989 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = -0.19
S298 (cal/mol*K) = -24.99
G298 (kcal/mol) = 7.25
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: EMEX(1183), SX(249); CH2O*(20), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-C-3R] ! Euclidian distance = 3.605551275463989 ! family: Surface_Dual_Adsorption_vdW CH2O*(20)+EMEX(1183)=SX(249)+SX(249) 1.000000e+17 0.000 0.000
3708. SX(225) + SX(370) ⇔ SX(249) + SX(249) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.0+11.5+12.0+12.3
SurfaceArrhenius(A=(1e+13,'m^2/(mol*s)'), n=0, Ea=(28.6177,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW Ea raised from 0.0 to 28.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.49
S298 (cal/mol*K) = -41.54
G298 (kcal/mol) = 19.87
! Template reaction: Surface_Dual_Adsorption_vdW ! Flux pairs: SX(370), SX(249); SX(225), SX(249); ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;O-R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 0.0 to 28.6 kJ/mol to match endothermicity of reaction. SX(225)+SX(370)=SX(249)+SX(249) 1.000000e+17 0.000 6.840